francesco oteri wrote:
Hi Ignacio,
You can solve the problem creating an index file through make_ndx. In
such a file you need a group called ACX. Then use the index.ndx in
grompp.
In principle, an index file is not necessary here, as ACX should be generated as
a default group since it is defined as a [moleculetype].
http://www.gromacs.org/Documentation/Terminology/Default_Index_Groups
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.
energy_grps = ACX
This is an incorrect keyword that should have raised a fatal error. The proper
keyword is "energygrps."
-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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