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ITHAYARAJA wrote:
Dear Sir,
I found an error which is given below as i run grompp for
position-restraint
Fatal error:
Group DRG not found in indexfile.
Maybe you have non-default goups in your mdp file, while not using the
'-n' option of grompp.
In that case use the '-n' option.
The error was attempted with -n but the following error also found,
File input/output error:
index.ndx
I can do nothing by this simple statement, please help me, Sir
You've specified a group somewhere in the .mdp that doesn't exist. Groups can
be assigned by the name given in the [moleculetype] directive or by a custom
name given in an index file. Apparently you've invoked grompp -n but you don't
have an index file. You may or may not need one. If you've used "DRG" but no
[moleculetype] entries are named as such, use a proper name. If you need to use
some custom subset of atoms, make an index group.
-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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