Re: [AMBER] using NMR restraints within LMOD

From: Wong, Sergio E. <>
Date: Wed, 9 Mar 2011 10:52:59 -0800

Thanks; it worked.
From: case []
Sent: Monday, March 07, 2011 5:06 AM
To: AMBER Mailing List
Subject: Re: [AMBER] using NMR restraints within LMOD

On Fri, Mar 04, 2011, Wong, Sergio E. wrote:
> I am running an LMOD calculation using Amber 10. I observed some
> inversion of chirality in my ligand and I'm trying to address this
> issue by using NMR restraints (dihedral restraints). Will the
> LMOD calculation include the NMR restraints within its potential
> energy? That is, will the NMR restraints be reflected in the LMOD
> calculation or will it ignore them?

It should include them: look at the energies printed out and see if the NMR
restraints are there. You might have to run a 1-step minimization the final


AMBER mailing list

AMBER mailing list
Received on Wed Mar 09 2011 - 11:00:04 PST
Custom Search