AMBER Archive (2005)

Subject: Re: AMBER: Minimization of avg structure-SANDER Bomb

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 17 2005 - 12:54:18 CST

On Thu, Mar 17, 2005, Vineet Pande wrote:
>
> I tried with constant volume:

> check MAXPR in locmem.f

Then you will have to increase the value of "maxpr" in locmem.f. For example,
change the line:

 maxpr_float = natom * (cutoffnb + skinnb)**3 / 3.0d0

to

 maxpr_float = natom * (cutoffnb + skinnb)**3 / 2.0d0

and see if that helps. Is there anything unusual about your system that would
lead to have a higher than normal density of atoms?

...dac

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