[gmx-users] Panelty score for CGenFF

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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