[gmx-users] Query- Ligand parametrization

[Justin Lemkul]

On 3/22/15 12:37 PM, Priya Das wrote:
> Dear all,
>
> I tried to generate parameters for ligand. I am not well in analyzing the
> penalty.
> Seeking advices if i need to further refine the parameters of the attached
> .str file to reduce the penalty.
>
>

The list doesn't accept attachments (if I had a nickel for every time I've said 
that...)

Penalties are described in the ParamChem FAQ, along with a link to the CGenFF 
tutorial and paper.  That's where you need to get your information.

https://cgenff.paramchem.org/commonFiles/faq.php#validopt

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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