Re: AMBER: gaff sugar residue instability

From: David A. Case <case.scripps.edu>
Date: Thu, 24 Nov 2005 10:28:23 -0800

On Thu, Nov 24, 2005, hayden wrote:
>
> What I mean by a "blow out" is that the system has a propensity towards
> suddenly developing enormous energies from which there is no recovery.

You should trap a configuration where this happens, and look for close
contacts. Then you can examine the potential parameters for those atoms.

....good luck...dac

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Received on Thu Nov 24 2005 - 18:53:00 PST
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