On 25/11/2011 7:09 PM, yp sun wrote:
Dear Sir'
When I ran the grompp as following
grompp -v -f md.mdp -c pr.gro -p RI-10.top -o md.tpr
a error information appeared:
Program grompp, VERSION 3.3.1
Source code file: readir.c, line: 789
Fatal error:
Group Ptotein not found in indexfile
Maybe you have non-default goups in your mdp file, while not using the
'-n' opti on of grompp.
In that case use the '-n' option
I don't know which file "Group Ptotein" is in and where I should make
change.
Can you help me? Thanks in advance.
You have referred to this group somewhere in your .mdp file, probably in
error for "Protein". grompp went looking in the index file (possibly
generated by default) and was confused when it didn't find what you told
it was there to be found.
Mark
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