AMBER Archive (2008)

Subject: Re: AMBER: imem keyword using mmpbsa

From: Sergio Wong (swong_at_mccammon.ucsd.edu)
Date: Thu Apr 03 2008 - 20:18:10 CDT

Sorry about the typo, it should be ismem=1, istead of imem.

On Thu, 3 Apr 2008, Sergio Wong wrote:

> Dear Amber users;
>
> I'm running an mmpbsa calculation that includes the entropy contribution
> via NMODE. Because my system is relatively large, I occassionally run into
> memory allocation problems. To avoid this, I set the NMODE input keyword
> imem = 1. That is, it would not compute eigen vectors are computed. Since
> the mmpbsa.pl script creates an input indicating nvect=0 (no eigen vectors
> should be calculated), I assume this should yield the same results. Is this
> correct? Or does this change somehow change the format of the output or in
> any other way change the final entropy estimate?
>
> Thanks;
>
> -Sergio
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