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

Justin Lemkul jalemkul at vt.edu
Tue Sep 24 20:46:31 CEST 2019

On 9/24/19 12:12 PM, Quin K wrote:
> Hi,
> 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?




Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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