[gmx-users] topology for charmm

Justin Lemkul jalemkul at vt.edu
Mon Mar 20 12:56:52 CET 2017

On 3/20/17 7:13 AM, RAHUL SURESH wrote:
> How to reduce param and charge penality while generating stream file?

Large penalties indicate poor similarity with existing groups in the force 
field.  In those cases, you have to manually reparametrize those groups using 
the published CGenFF protocol and the tutorials we have online.



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


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