我手动下载python2.7.12,因为在我的charm文件中python2.7.15+不起作用。
在Python 2.7.12中没有pip命令,因此无法安装networkx&numpy包。
我该怎么办才能跑
python cgenff_charmm2gmx.py JZ4 jz4_fix.mol2 jz4.str charmm36-mar2019.ff
我试图在我的Python2.7.12上增加pip。但这也带来了一个错误:
suchi@DESKTOP-TR0BVV2:/mnt/c/Users/Microsoft/DESKTOP/Gromacs/Complex1$python cgenff_charmm2gmx_py3.py UNK1 jz4_fix.mol2
jz4.str charmm36-2017年7月.ff
回溯(最近一次呼叫时间):
文件“cgenff_charmm2gmx_py3.py”,第50行,in
将numpy导入为np
重要错误:没有名为“numpy”的模块
suchi@DESKTOP-TR0BVV2:/mnt/c/Users/Microsoft/DESKTOP/Gromacs/Complex1$
============ DONE ============
Conversion complete.
The molecule topology has been written to jz4.itp
Additional parameters needed by the molecule are written to jz4.prm, which needs to be included in the system .top
============ DONE ============