[gmx-users] Re: Gromacs-CPMD: QMMM

[Pradip Kumar Biswas]

Hi Amit,

Please open epot.inc in SOURCE folder of CPMD-3.11.1, search for 
MAXNEAR and  change the statement:

PARAMETER (MAXNEAR=2000)

to

PARAMETER (MAXNEAR=5000)

best,
pb.


On Sep 11, 2006, at 3:52 PM, amit at mbu.iisc.ernet.in wrote:

> Dear Dr. Biswas,
> I am getting following error while running gromacs-cpmd interface for 
> my
> system.
>
> LMAX-OF-MMQ-EXP    0
> INTML-UPD-FREQ    10
> OUTRL-UPD-FREQ    50
> MM-Near     4289
>   INTERFACE| Error: MAXNEAR not big enough!
>              Increase this value in epot.inc
>
>
>  PROGRAM STOPS IN SUBROUTINE INTERFACE| To many near atoms. [PROC=   0]
>
>
> with regards,
> amit
>
>
--
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
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