[gmx-users] GROMACS+CPMD QM/MM

[Kunze, Micha]

Hey Jacob,

I think you also have to use the flag --without-qmmm-gaussian.

Cheers,
Micha

On 26 Jul 2011, at 21:26, Jacob Jantzi wrote:

> Hello everyone,
> 
> I'm trying to run Gromacs, and use CPMD for QM. I have cpmd compiled and
> running, but when I try to start mdrun_d with gromacs, I get the following
> error:
> 
> QM/MM calculation requested.
> Layer 0
> nr of QM atoms 2
> QMlevel: DIRECT/STO-3G
> 
> number of CPUs for gaussian = 1
> memory for gaussian = 50000000
> accuracy in l510 = 8
> NOT using cp-mcscf in l1003
> Level of SA at start = 0
> Segmentation fault
> 
> Does this mean that gromacs is attempting to use guassian for QM instead
> of cpmd? I compiled gromacs with the options: --disable-float
> --with-fftw=fftw3 --with-qmmm-cpmd.
> 
> I am using the cpmd-specific gromacs version 3.3.1 (available at
> http://www.tougaloo.edu/research/qmmm/) with cpmd version 3.15.1.
> 
> Thanks for any help you can provide!
> 
> -Jacob Jantzi
> 
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-----------------------------------------
Micha BA Kunze
PhD Student

Institute of Structural and Molecular Biology
Division of Biosciences
University College London
Gower Steet
London, WC1E 6BT
UK

Mail: micha.kunze.10 at ucl.ac.uk
Tel:   +44 7403 074054