[gmx-users] Using groups in the mdp file
Ignacio Fernández Galván
jellby at yahoo.com
Mon Feb 6 19:32:43 CET 2012
--- On Mon, 6/2/12, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Perhaps the OP can provide the original grompp command and
> whether or not the -n flag was invoked. An incorrect
> index file can also give this error, I believe, if it does
> not contain the desired group.
I'm not using an index file. The grompp command line is simply:
grompp -f dinamica.mdp -c equilibrar.gro -p topol-mod.top -o dinamica.tpr
The .gro file does not contain any mention to "ACX", but I believe it's not needed, as long as it's in the .top, right?
> >> energy_grps =
> This is an incorrect keyword that should have raised a fatal
> error. The proper keyword is "energygrps."
Perhaps both "energy_grps" and "energygrps" are valid? I tried with "energygrps" and I get the same error as with "energy_grps", and both work if I use "SOL" instead of "ACX".
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