AMBER Archive (2005)

Subject: Re: AMBER: gaff sugar residue instability

From: David A. Case (case_at_scripps.edu)
Date: Thu Nov 24 2005 - 12:28:23 CST

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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