正如《DeePMD-kit v2.0.0:AI+分子模拟的新起点》一文末尾所预告的,继OpenMM之后,DeePMD-kit 如今迎来了另一个与之适配的分子动力学模拟引擎——GROMACS。作为一款优秀的免费开源软件,GROMACS常被用于生物体系(蛋白质、磷脂、DNA)的模拟当中,对Gromos,Amber,OPLS-AA力场拥有很好的支持。GROMACS的代码全部由C/C++编写,...
8.5.1.2. DeepMD Settings Before running simulation, we need to tell GROMACS to use DeepPotential by setting environment variable GMX_DEEPMD_INPUT_JSON: export GMX_DEEPMD_INPUT_JSON=input.json Then, in your working directories, we have to write input.json file: { "graph_file": "/path/...