[gmx-users] [gmx-user] CGenFF 4.0 vs 4.1, complex MD simulation.

Quin K profiles.ke at gmail.com
Tue Sep 24 18:12:26 CEST 2019


I'm using CGenFF 4.1 for a complex MD simulation however it seems parachem
website is using 4.0 for parametrization. So I downloaded CGenFF 4.0 and
and tried to get .ipt file and i got a python version error saying 4.0 is
using an older version of python.

1. I was able to get .itp and .prm files using CGenFF 4.1 with a warning
saying there's a version difference of CGenFF. If I use these files would
that have a significant effect on MD simulation of complex?

2. Is there a CGenFF 4.0 available that is using latest versions of python?

What other options do I have?

Thank you in advance!!


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