[gmx-users] No default Ryckaert-Bell. types
jalemkul at vt.edu
Thu Sep 3 16:08:49 CEST 2015
On 9/3/15 7:19 AM, Daniele Veclani wrote:
> Dear Naga Rajesh Tummala
> I read in the manual the part relating to Ryckaert-Bell. angles.
> But I did not understand how to enter the 5 parameters.
> Do you tell me where I can find a guide?
You enter the parameters with a text editor. The mechanics are simple, but
deriving those values requires knowledge of the force field parametrization
methodology. For that, you have to go into the literature, do some QM, then do
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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