[gmx-users] itp file - number of function

Justin Lemkul jalemkul at vt.edu
Mon Aug 17 20:13:18 CEST 2015

On 8/17/15 2:49 AM, Mehrnoosh Hazrati wrote:
> Dear all,
> hi
> in the case of writing the .itp file, is it correct to use different
> functions type for dihedrals?!

Normally force fields don't mix different function types.  If you're trying to 
hack together different parameter sets, this is unwise.



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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