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.
Mark
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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