[gmx-users] dihedral doubt

[Andres Ortega Guerrero]

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
Andres Ortega


> 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..
> >
> 
> Why?
> 
> > 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
> 
> -- 
> ==================================================
> 
> 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
> http://mackerell.umaryland.edu/~jalemkul
> 
> ==================================================
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.