On 1/4/13 12:51 AM, Kieu Thu Nguyen wrote:
Dear All,
When using the command
grompp -f equi.mdp -c membedded.gro -p merged.top -n index.ndx -o
equilibrate.tpr
The error is
Fatal error:
Invalid atom number 6518 in indexfile
How can i fix this ?
Hard to say. You haven't told us what's in the system, why you're using an
index file, or how you created the index groups. Basically, grompp is telling
you that there are fewer atoms in the coordinate file than there are in the
index file.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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