There is a page on how to compile mopac and gromacs to enable qm/mm
simulations:
http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions/compiling_QMMM
as you seem to have all the dependencies now(?), you will have to modify
and compile both mopac, as well as gromacs as described in the link
above (Mopac section). If you are not familiar with compiling programs
from source code I suggest you ask your local system administrator to do
this.
Good luck
On 09/23/2010 02:39 PM, vidhya sankar wrote:
Dear Timo Thank you for your reply.
i successfullly run pure mopac7-1.11 and Pure MD in gromacs as u said
but still got same error when i run QM/MM mopac/gromacs interface as
follollows
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
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