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

[Jacob Jantzi]

All,

In reply to the following message, I have been receiving the same error:

QM-Box        0.00000   40.00000    0.00000   40.00000    0.00000   40.00000
Bounding-B    0.00000   22.56333    0.00000   24.77431    0.00000   15.70362
Step-No            0
LMAX-OF-MMQ-EXP    0
INTML-UPD-FREQ     1
OUTRL-UPD-FREQ     1
MM-Near    10698
  INTERFACE| Error: MAXNEAR not big enough!
             Increase this value in epot.inc

 PROGRAM STOPS IN SUBROUTINE INTERFACE| To many near atoms. [PROC=   0]

I changed the MAXNEAR parameter in the epot.inc file to 12000, with no
apparent change in the result.

Any suggestions? I am running hybrid QM/MM with CPMD v3.15.1 and Gromacs
3.3.1.

Thank you,

Jacob Jantzi

Graduate Student
Molecular Biophysics and Structural Biology Program
University of Pittsburgh - Carnegie Mellon


>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