服务器软件目录
更新日期：2021.12.29 -lywu
| 服务器 | CPU | GPU | Gaussian | gmx | amber | acpype | Mdtraj | PyMOL | ifort | maestro | obabel | smina | rosetta | Autodock CrankPep |
| 22201 | 64 | / | g16 | / | / | 11.5.011 | 2.4.1 | √ | ||||||
| 22202 | 64 | / | g16 | / | amber16 | 10.2.010 | 2.4.1 | √ | ||||||
| 22205 | 32 | / | g16 | / | / | base/pisco.fitting | 10.2.010 | 3.1.0 | √ | |||||
| 22206 | 40 | / | g16 | / | / | base/pisco.fitting | 11.5.011 | |||||||
| 22207 | 112 | / | g16 | / | / | 11.5.011 | 3.1.0 | √ | ||||||
| 22212 | 80 | / | g09 | vsREMD | amber12 | |||||||||
| 22208 | 24 | 2*1080 | g09 | gmx514 | amber20 | 11.5.011 | 3.1.0 | / | ||||||
| 22209 | 24 | TitanX | g09 | gmx514 | amber16 | √ | base/pisco.fitting | |||||||
| 22210 | 24 | 2080ti | g09 | gmx514 | amber16 | |||||||||
| 22216 | 24 | K40m | g09 | gmx514 | amber16 | / | ||||||||
| 22217 | 32 | 1080 | g09 | gmx514 | amber16 | √ | / | |||||||
| 22218 | 32 | 2*1080 | g09 | vsREMD | amber16 | / | ||||||||
| 22219 | 32 | 1080 | g09,g16 | gmx514 | amber18 | √ | / | |||||||
| 22220 | 32 | 1080 | g09,g16 | gmx514 | amber16 | / | ||||||||
| 22221 | 32 | 1080ti | g09, g16 | gmx514 | amber20 | √ | √ | base/pisco.fitting | 19.0.5.281 | 10.2.010 | / | / | 2019 | |
| gpu4n | 40 | 3*V100 | g09, g16 | gmx-2019 | amber18 | √ | base/pisco.fitting | 17.0.8 | 1.0 | |||||
| 22223 | 256 | g16 | 11.5.011 | √ | 2021 | |||||||||
| snowlake |
