AMBER Archive (2005)

Subject: Re: AMBER: gaff sugar residue instability

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Nov 24 2005 - 12:45:16 CST

> > 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.

Bill
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