[gmx-users] No default Ryckaert-Bell. types

Justin Lemkul 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 
parameter fitting.



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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