Re: AMBER: mm_pbsa

From: Wei Chen <gtg553p.mail.gatech.edu>
Date: Fri, 29 Jul 2005 20:55:07 -0400

Hi,

I even got samder_com.1.out file. I think maybe somthing wrong with mpirun.

Thanks!

Wei Chen

Suxin Zheng <sxzheng.u.washington.edu>:

> You should look the sander_com.1.out to see the problem, whether the
> top or the crd file is fited correctly.
>
> On Jul 29, 2005, at 5:10 PM, Wei Chen wrote:
>
> > Hi,
> >
> > When I ran mm_pbsa.pl xxx in amber8, some errors occur as follow:
> >
> > mpirun must be used to launch all MPI applications
> > /gt/lib1/Library/amber8/exe/sander -O -i sander_com.in -o
> > sander_com.1.out -
> > c ./hFc1_CD16B_na2_com.crd.1 -p ./hFc1_CD16B_na2_minimize.prmtop
> > not successful
> >
> > Anybody knows how to solve this problem?
> >
> > Wei Chen
> >
> > --
> >
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>
> ----------------------------------------------------------------------
> Suxin Zheng
> Research Associate
> Box 351700
> Department of Chemistry, University of Washington
> Seattle, WA, 98195-1700
> sxzheng.u.washington.edu
>
>
>
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Received on Sat Jul 30 2005 - 02:52:59 PDT
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