Re: [AMBER] Polymorphism study using Amber

From: David A Case <>
Date: Mon, 18 May 2015 08:10:03 -0400

On Mon, May 18, 2015, jacob wick wrote:
> I have two crystals of polymorphs (having same composition but different
> crystal structure).
> I want to know which one is more stable. Is it possible to analyse which
> one is more stable than the other using amber.
> I believe that simple minimization of the two systems and analyzing the
> energy profile, I can conclude that which one is more stable.

This is unlikely to be generally successful: more complex force fields (or
quantum chemistry evaluations), free energy considerations generally seem
to be needed to discriminate among (organic) polymorphs. See:

Predicting crystal structures of organic compounds By: Price, Sarah L.
Chemical Society Reviews Volume: 43 Issue: 7 Pages: 2098-2111
Published: 2014

for a recent review.


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Received on Mon May 18 2015 - 05:30:06 PDT
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