VMD-L Mailing List

From: RAHUL SURESH (drrahulsuresh_at_gmail.com)
Date: Thu Oct 05 2017 - 01:23:19 CDT

Dear all

Thanks for your valuable suggestions. I have overcome the error. I had to
edit the Improper dihedral to overcome this error.

Thank you JC and Mayne.

On Thu, Oct 5, 2017 at 11:51 AM, Mayne, Christopher G <cmayne2_at_illinois.edu>
wrote:

> If you are using CGenFF output, I strongly suggest that you use the tool
> in the BuildBar-> Prepare Parameriation from CGenFF Program Output tab to
> generate the required PSF/PDB and the resulting parameters as initial
> inputs. When combined with the standard par_all36_cgenff.prm this should
> comprise all necessary parameters to perform the optimization/refinements--94eb2c03a244b3e7f8055ac6c2e5--