[gmx-users] A problem with gromacs versions
shima_arasteh2001 at yahoo.com
Tue May 1 11:15:42 CEST 2012
Thanks for your answer.
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Tuesday, May 1, 2012 1:34 PM
Subject: Re: [gmx-users] A problem with gromacs versions
On 1/05/2012 6:49 PM, Shima Arasteh wrote:
Dear gmx users,
>I've installed the gromacs version 4.5.5 on my laptop. But the version of gromacs on the cluster, which I want to run MD, is 4.0. First of all. is it possible that I use this one?
Yes, but you will run into differences, such as that below. Get your
admins to update for better performance.
Secondly, when I run this command, I get a fatal error as below:
># grompp -f md.mdp -c npt.gro -t npt.cpt -p popc.top -o md.tpr
> Fatal error:
>Invalid dihedral type 9
>Is it because of the differences between versions?
>Thanks in advance,
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