[gmx-users] Mismatch between gromacs and python-networkx versions

Justin Lemkul jalemkul at vt.edu
Mon Nov 26 15:57:19 CET 2018

On 11/25/18 9:10 AM, Francesco Pietra wrote:
> This is my first post to gromacs, to which I came in the hope that FEP
> simulations are more efficient than with other engines.
> I updated debian amd64 from stretch to buster in order to have the said
> preferred gromacs 2018 (2016 on stretch). Now, to set up the system
> (protein+ligands) I have networkx2.x, while 1.11.x (which was on stretch)
> is required. Am I wrong, or there is really such a mismatch?. If so, how to
> turn around? I have only one version of linux.

GROMACS has no NetworkX requirement. If you're talking about the 
cgenff_charmm2gmx.py script, that's different. You need NetworkX 1.11 
for it to work. But that's not a GROMACS issue.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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