[gmx-users] reg QM/MM mdrun error

[Timo M.D. Graen]

Did you try to run a pure QM job using MOPAC as well as running a pure 
MD job using GROMACS? This might be a good start before trying to mix 
the two

On 09/22/2010 04:25 PM, vidhya sankar wrote:
> THAHNKS for your reply
> when i trying with AM1/STO-3Gi got error as follows
> Program mdrun_d, VERSION 4.0.7
> Source code file: qmmm.c, line: 684
> Fatal error:
> Semi-empirical QM only supported with Mopac
> is there is any installation problem in Mopac/gromacs?. i have
> succesfully installed No compilation error during installation? THEN
> WHAT WILL BE THE SOURCE OF ERROR
> I expecting your worthfull reply