AMBER Archive (2008)

Subject: Re: AMBER: imem keyword using mmpbsa

From: David A. Case (
Date: Thu Apr 03 2008 - 23:04:11 CDT

On Thu, Apr 03, 2008, Sergio Wong wrote:
> 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 script creates an input
> indicating nvect=0 (no eigen vectors should be calculated), I assume this
> should yield the same results. Is this correct?

Sounds correct to me. Of course, you can test on a system small enough to do
it both ways.


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