[gmx-users] NMR restrained MD
Rama Krishna Koppisetti
ramkishna72 at gmail.com
Wed Sep 11 00:10:49 CEST 2013
How to convert normal dihedrals to so-called Ryckaert-Bellemans
potential dihedrals. Is there any script available for that.
On Tue, Sep 10, 2013 at 3:44 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 9/10/13 4:35 PM, Rama Krishna Koppisetti wrote:
>> i Justin,
>> The force field that I constructed with OPLS + Berger lipids
>> Similar to
>> your Bilayer tutorial.
> Presumably you are following Chris Neale's half-epsilon, double pairlist
> method then? In any case, you're defining the same interaction multiple
> times using different parameters. Something has gone wrong somewhere along
> the way.
> 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 <jalemkul at outerbanks.umaryland.edu> | (410)
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