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.
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