[AMBER] using NMR restraints within LMOD

From: Wong, Sergio E. <wong105.llnl.gov>
Date: Fri, 4 Mar 2011 13:45:12 -0800

Dear Amber users;

     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?


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Received on Fri Mar 04 2011 - 14:00:04 PST
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