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

[Benson Muite]

Hi Seketoulie,

If you have administrator rights on a CentOS system

sudo yum search numpy

will let you know what numpy versions have already been packaged.

You can also use

pip install --user numpy

or build from source:

https://docs.scipy.org/doc/numpy-1.10.1/user/install.html

Regards,

Benson

On 12/6/18 1:57 PM, Seketoulie Keretsu wrote:
> 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.
>
> Sincerely,
> Seketoulie