[gmx-users] numpy related problem in GROMACS protein-ligand file preperation

Seketoulie Keretsu sekekeretsu at gmail.com
Thu Dec 6 13:42:10 CET 2018

Dear Experts,

I am fairly new to gromacs (and linux CENTOS). I have recently
installed the Gromacs18 successfully. However while doing the
Protein-Lig tutorial I came across this problem while running the
python script:

Traceback (most recent call last):
  File "cgenff_charmm2gmx.py", line 46, in <module>
    import numpy as np
ImportError: No module named numpy

I have python 2.7.5 installed on my system. I am unable to find
solutions related to this. Kindly advise how to correct this?  A hint
on the possible cause will be awesome too.

Note: I also have Amber18 installed on my the same system which
apparently installs numpy.

Thanking you.


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