Re: [AMBER] using NMR restraints within LMOD

From: case <>
Date: Mon, 7 Mar 2011 08:06:45 -0500

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
Received on Mon Mar 07 2011 - 05:30:04 PST
Custom Search