[gmx-users] Panelty score for CGenFF

Justin Lemkul jalemkul at vt.edu
Mon Sep 23 12:50:33 CEST 2019

On 9/23/19 6:38 AM, Quin K wrote:
> Hi
> I got some high penalty scores for CGenFF generated .str file for several
> atoms (Prepared for protein-ligand complex MD).
> Kindly let me know how to validate these value and change them if
> necessary.

Try the tutorial 
https://mackerell.umaryland.edu/~kenno/cgenff/download.php and see the 
2010 JCC paper on CGenFF for more details. The paper describes the 
entire force field theory and includes a complete, worked example case.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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