[gmx-users] dihedral doubt

Justin Lemkul jalemkul at vt.edu
Sun Mar 2 00:13:13 CET 2014

On 3/1/14, 6:06 PM, Andres Ortega wrote:
> Hy Dear Gromacs Users, i have a question ,
> i´m preparing a topolgy, but i need a dihedral
> i need O_2 C_2 CT OH, i could find it,
> but i find OH CT C_2 O_2 , i know that the order oof i j k l, is not the
> same, but there a way to use it
> i think that if i do this , is a big mistake..


> can you help with this doubt ?

Reversing the list of atom types is not a problem; it's rotation about the same 
bond so the parameters are the same.  Confirm that the proper parameters have 
been applied by using gmxdump on your .tpr file.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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