[Xplor-nih] water shell evaporation

[Charles at schwieters.org]

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Hi Swanand--

> I am running a protein + water shell simulation in xplor-nih and not
> surprisingly, waters evaporate after a while. In CHARMM one can use MMFP to
> prevent this. Is there an equivalent in xplor-nih?

I don't believe Xplor-NIH implements the MMFP potential term. Any
thoughts on other mechanisms to prevent water molecules from flying
away? Would a very long-range distance restraint do the job? It
certainly could prevent MD crashes.

regards--
Charles
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