Version of votca-xtp-tutorials: 1.6.3-1
Architecture of votca-xtp-tutorials: all
| votca-xtp-tutorials | votca-xtp-tutorials | ||
|---|---|---|---|
| size | filename | hash functions | filename |
| 30.0 MB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/traj.dump./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/traj.dump | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/traj.dump |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/traj.dump | ||
| 2.5 MB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/newfile.data./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/newfile.data | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/newfile.data |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/newfile.data | ||
| 1.5 MB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.gbw | ||
| 861.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.gbw | ||
| 753.1 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log | ||
| 512.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw | ||
| 512.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw | ||
| 512.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw | ||
| 512.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw | ||
| 512.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.gbw./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.gbw | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.gbw |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.gbw | ||
| 457.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.vpot./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.vpot | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.vpot |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.vpot | ||
| 455.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.vpot./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.vpot | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.vpot |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.vpot | ||
| 454.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.vpot./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.vpot | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.vpot |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.vpot | ||
| 224.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.log | ||
| 222.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.log | ||
| 221.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings | ||
| 73.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.opt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.opt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt | ||
| 71.3 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.log | ||
| 71.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.log | ||
| 66.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.log | ||
| 66.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.log | ||
| 66.0 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.log | ||
| 65.9 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.log | ||
| 53.5 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.log | ||
| 48.6 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log | ||
| 48.5 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.log | ||
| 48.5 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.log./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.log | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.log |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.log | ||
| 44.7 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.opt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.opt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.opt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.opt | ||
| 39.7 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.opt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.opt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.opt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.opt | ||
| 38.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt | ||
| 16.8 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.trj./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.trj |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj | ||
| 9.8 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system_property.txt | ||
| 7.7 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt | ||
| 4.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.trj./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.trj | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.trj |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.trj | ||
| 3.3 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.trj./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.trj | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.trj |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.trj | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system_property.txt | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system_property.txt | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt | ||
| 1.4 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system_property.txt./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system_property.txt | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system_property.txt |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system_property.txt | ||
| 1.3 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_n.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_n.mps./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_n.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_n.mps | ||
| 1.3 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_h.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_h.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_h.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_h.mps | ||
| 1.3 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_e.mps./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_e.mps./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_e.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/thiophene_e.mps | ||
| 1.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/system.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/system.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/system.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/system.xml | ||
| 1.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/OPTIONFILES/qmmm_mm.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/OPTIONFILES/qmmm_mm.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/OPTIONFILES/qmmm_mm.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/OPTIONFILES/qmmm_mm.xml | ||
| 1.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.engrad./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.engrad |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad | ||
| 1.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.engrad./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.engrad | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.engrad |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.engrad | ||
| 1.2 KB | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.engrad | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.engrad |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad | ||
| 823 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps | ||
| 823 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps | ||
| 823 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps | ||
| 701 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.inp | ||
| 700 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.inp | ||
| 676 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.inp | ||
| 676 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.inp | ||
| 675 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp | ||
| 675 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.inp | ||
| 675 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp | ||
| 675 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.inp | ||
| 675 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp | ||
| 659 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/molpol.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/molpol.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/molpol.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/molpol.xml | ||
| 659 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/molpol.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/molpol.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/molpol.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/molpol.xml | ||
| 659 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/molpol.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/molpol.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/molpol.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/molpol.xml | ||
| 646 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_h.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/system.xyz |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_h.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz | ||
| 646 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_e.xyz | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/system.xyz |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_e.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz | ||
| 646 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/system.xyz./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.xyz | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.xyz |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.xyz | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz | ||
| 534 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg | ||
| 534 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg | ||
| 534 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg | ||
| 512 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.inp | ||
| 492 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.inp | ||
| 491 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp | ||
| 479 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_n.xyz./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_n.xyz |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz | ||
| 467 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/Reorg_summary.csv./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/Reorg_summary.csv | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/Reorg_summary.csv |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/Reorg_summary.csv | ||
| 463 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init | ||
| 392 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/log2mps.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/log2mps.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/log2mps.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/log2mps.xml | ||
| 392 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/log2mps.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/log2mps.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/log2mps.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/log2mps.xml | ||
| 392 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/log2mps.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/log2mps.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/log2mps.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/log2mps.xml | ||
| 386 B | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/log2mps.xml./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/log2mps.xml | sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/log2mps.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/log2mps.xml | ||
| 355 B | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/anion_geo/.ls./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/system.com./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/cation_geo/.ls | sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/anion_geo/.ls |
| sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/cation_geo/.ls | ||
| sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/g09/neutral_geo/system.com | ||
| 320 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.inp./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.inp | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.inp |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.inp | ||
| 316 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/polar.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/polar.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/polar.xml./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/polar.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/polar.xml./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/polar.xml | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/polar.xml |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/polar.xml | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/polar.xml | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/polar.xml | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/polar.xml | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/polar.xml | ||
| 282 B | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/methane.xyz./usr/share/votca/tutorials-xtp/tools/dftgwbse_CH4/methane.xyz | sha512 | ./usr/share/votca/tutorials-xtp/GROMACS/Methane/QC_FILES/methane.xyz |
| sha512 | ./usr/share/votca/tutorials-xtp/tools/dftgwbse_CH4/methane.xyz | ||
| 53 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output | ||
| 44 B | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run | ||
| 4 B | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.prop./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.prop | sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.prop |
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/GS_opt/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.prop | ||
| sha512 | ./usr/share/votca/tutorials-xtp/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop | ||