[gmx-users] Dihedral convention
parvezmh89 at gmail.com
Thu Apr 14 02:29:58 CEST 2016
I am talking about improper dihedral function type 2.
On Wed, Apr 13, 2016 at 7:21 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 4/13/16 2:51 PM, Parvez Mh wrote:
>> Dear all:
>> I would like to use a harmonic type potential for dihedral. Should i use
>> angle value (-180 to 180 ) or (0 to 360) convention. My equilibrium angle
>> is -64 degree. then what would be the angle -64 or (-64+360=)296 degree?
> Unless you're writing your own code for new functions, there is no such
> thing as a harmonic dihedral. See the manual, Chapter 4, for available
> functional forms.
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
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> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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