Ignacio Fernández Galván wrote:
--- On Mon, 6/2/12, Justin A. Lemkul <[email protected]> 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?
Right, residue names are irrelevant. Group names are dependent upon either
[moleculetype] or index group names.
energy_grps =
ACX
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".
Seems the code does not accept "energy_grps" unless there's some weird function
I'm not aware of. In any case, it's probably not relevant to your problem. If
you send me (off-list) your .gro, .top, and .mdp file, I will try to
troubleshoot the problem and post back if/when I find it.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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