[gmx-users] Why some dihedrals have multiple parameters

Justin Lemkul jalemkul at vt.edu
Mon Dec 30 18:55:47 CET 2013

On 12/30/13, 12:45 PM, David Saez wrote:
> Hi friends
>   I have been building a topology and I found that some dihedrals have
> multiple parameters. Can someone tell me why is that? I imagine they should
> be used when you need to account for multiple terms in a Fourier
> representation, but I'm about to write a report and I'm not quite sure now.

Multiple functions can be applied to a single dihedral, such that the functional 
form is the sum of all of them.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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