Re: AMBER: Minimization of avg structure-SANDER Bomb

From: Vineet Pande <>
Date: Thu, 17 Mar 2005 20:11:10 +0000

Thanks Prof. Case:
I think the problem is with density, as I have averaged also the waters and
ions alongwith solute...

> >
> > I tried with constant volume:
> > check MAXPR in locmem.f
>Then you will have to increase the value of "maxpr" in locmem.f. For
>change the line:
> maxpr_float = natom * (cutoffnb + skinnb)**3 / 3.0d0
> maxpr_float = natom * (cutoffnb + skinnb)**3 / 2.0d0
>and see if that helps. Is there anything unusual about your system that
>lead to have a higher than normal density of atoms?
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Received on Thu Mar 17 2005 - 20:53:00 PST
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