AMBER Archive (2004)

Subject: Re: AMBER: NSPSOL in parm file

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 29 2004 - 10:07:54 CDT

On Wed, Jul 28, 2004, Sichun Yang wrote:
>
> I have a question about NSPSOL, the first solvent "molecule", as said in
> the manual. Does that mean the total number of molecules in the solvent?
> If the simulation is carried out in the gas phase, is that supposed to be
> zero? Any suggestions are welcome. Thanks,

In modern versions of sander, there is no distinction between "solute" and
"solvent". Variables like NSPSOL are just remnants of earlier code, and are
not used, as far as I know.

...dac

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