Re: AMBER: gaff sugar residue instability

From: Bill Ross <>
Date: Thu, 24 Nov 2005 10:45:16 -0800 (PST)

> > 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.

A useful feature might be to check for energy spikes in the
code, and if one is found list any close contacts.

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