AMBER Archive (2008)

Subject: Re: AMBER: interaction energies

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon Dec 08 2008 - 10:59:28 CST

On Mon, Dec 08, 2008, Marina Grabar wrote:
>
> I was trying to analyse interaction energies in my system by anal,
> but it is too big for the current version,
> I got the message 'Hollerith memory requirement of: 182300 exceeds
> MAXHOL of 100000'
> Does anybody know how to fix the problem?

Edit the sizes.h file and recompile.

Be aware, however, that the most common sorts of Amber calculations (PME
and generalized Born) are not pairwise decomposible, and are not supported by
the ANAL program. So, you will have to live with such limitations.

...dac

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