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标题: 求助，如何启用gmx-MMPBSA [打印本页]

作者
Author: dzdhp 时间: 2022-5-6 15:24
标题: 求助，如何启用gmx-MMPBSA
已按照官方流程安装好程序，过程也无任何报错，终端中输入gmx_MMPBSA -h也能看到官网所示信息
usage: gmx_MMPBSA [-h] [-v] [--input-file-help] [--create_input [{gb,pb,rism,ala,decomp,nmode,all}]
               [-O] [-prefix <file prefix>] [-i FILE] [-xvvfile XVVFILE] [-o FILE] [-do FILE] [-eo FILE]
               [-deo FILE] [-nogui] [-s] [-cs <Structure File>] [-ci <Index File>] [-cg index index]
               [-ct [TRJ [TRJ ...]]] [-cp <Topology>] [-cr <PDB File>] [-rs <Structure File>] [-ri <Index File>]
               [-rg index] [-rt [TRJ [TRJ ...]]] [-rp <Topology>] [-lm <Structure File>] [-ls <Structure File>]
               [-li <Index File>] [-lg index] [-lt [TRJ [TRJ ...]]] [-lp <Topology>] [--rewrite-output] [--clean]

......
gmx_MMPBSA is an effort to implement the GB/PB and others calculations in GROMACS.
Based on MMPBSA.py (version 16.0) and AmberTools20
但是关闭终端后重新打开再输入指令就提示commend not found，不知道是因为什么原因无法启用gmx_MMPBSA,求各位大佬指教

作者
Author: saccharide01 时间: 2022-7-14 16:25
首先你得看看你是conda装的还是在Ambertools里装的，使用gmxMMPBSA前要激活环境和Ambertools

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