[gmx-users] Error in grompp steps of position restrained

Malai winterhot82 at gmail.com
Fri Jun 8 04:23:09 CEST 2012


After Successfully neutralizing and sd minimization of the system, I got
the below error when I try the grompp for position restrained step. The
command I used is :grompp -v -f eqn1.mdp -c complx_sd.pdb -p complx.top -o

Any help will be highly appreciated.

Many thanks.

Error message:

Program grompp, VERSION 4.5.5
Source code file: readir.c, line: 1320

Fatal error:
Group CA not found in index file.
Group names must match either [moleculetype] names
or custom index group names,in which case you
must supply an index file to the '-n' option of grompp.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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