[gmx-users] reg QM/MM mdrun error

[vidhya sankar]

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


--- On Wed, 22/9/10, Timo M.D. Graen <tgraen at gwdg.de> wrote:

From: Timo M.D. Graen <tgraen at gwdg.de>
Subject: Re: [gmx-users] reg QM/MM mdrun error
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Wednesday, 22 September, 2010, 8:09 PM

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

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