[gmx-users] A problem with gromacs versions

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 1 11:04:50 CEST 2012

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,
> Shima

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