[AMBER] To fix dihedral angles during a simulation.

From: Baptiste Legrand <bap.legrand.gmail.com>
Date: Fri, 25 Feb 2011 18:54:53 +0100

Dear all,

After running antechamber, I create random structures of an organic
compound with an initial heating stage at 1000K for example (to solve
NMR structures). Nevertheless during this stage and a short minimization
few peptide bonds became cis instead of the usual trans configuration.
What is the best way to fix this? to add dihedral restraints? to
increase the torsion energy? Thanks.

Best regards,

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Received on Fri Feb 25 2011 - 10:00:02 PST
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