[gmx-users] dihedral doubt
Andres Ortega Guerrero
og_andres15 at hotmail.com
Sun Mar 2 00:27:31 CET 2014
Thanks Justin for the advice and help,
So i have to add in the bonded.itp
O_2 C_2 CT OH with the parameters? or in the topology file (molecule) , y define the dihedral like OH CT C_2 O_2 ???
Thanks in advance
> Date: Sat, 1 Mar 2014 18:11:31 -0500
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] dihedral doubt
> 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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