Thanks; it worked.
________________________________________
From: case [case.biomaps.rutgers.edu]
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
coordinates.
....dac
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Received on Wed Mar 09 2011 - 11:00:04 PST
