[gmx-users] mdrun and orca fatal error

Anastasia Maslova an.mslv at gmail.com
Tue Nov 13 06:15:44 CET 2012

Dear gmx-users,

There is a system which consists of MM protein part and QM ligand with 1
amino acid part.
I try to run mdrun with orca but when I add QM atoms for 1 molecule of
solvent to my system it creates an error:

Program mdrun_qm, VERSION 4.5.5
Source code file: mtop_util.c, line: 99

Fatal error:
gmx_mtop_atomnr_to_atom was called with atnr_global=71385 which is not in
the atom range of this system (0-71384)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Could anyone help me please? Also I have in ORCA-out file:

An error has occured in the SCF module
CALLING COMMAND: /home/domain/anur/progs/orca/orca_scf qmmm2.gbw b

Thanks in advance,

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