[gmx-users] Re: QM/MM simulations

DavidPO tvi at crys.ras.ru
Wed Jun 19 12:11:48 CEST 2013


I followed your advice and tried different versions of GROMACS (4.5.6,
4.6.2). All of them  give one and the same error:

Program mdrun, VERSION 4.5.6 (or 4.6.2) 
Source code file: /home/timofeev/GROMACS/gromacs-4.5.6/src/mdlib/qmmm.c,
line: 710
Fatal error:
Ab-initio calculation only supported with Gamess, Gaussian or ORCA.

If I understand right, it occur because the GROMACS doesn't receive a value
of qm/mm program.


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