Please read the manual and the error message in the output: The AMBER interface to GAMESS does not support QM/MM (unless you use mechanical embedding). You have to use one of the supported QM packages.
All the best,
Andy
On May 18, 2012, at 2:52 AM, javacfish wrote:
> Hello all,
>
> I modify the tutorial of amber website http://ambermd.org/tutorials/advanced/tutorial2/section3.htm , I set qmmask=':1-2' for QM region, the other is set as MM region. The detail parameters is set as below:
>
> ###################################################################################
> &cntrl
> imin=1, ! do a minimization
> maxcyc=500, ! max 2 minimization steps
> ncyc=200, ! switch to conjugate gradient after 2 steps of steepest descent
> drms=0.5, ! RMS gradient convergence criterium 0.5 (kcal/mol)/A = 2.d-3 au
> cut=8.0, ! non-bonded cutoff (irrelevant for now with pure QM)
> ntb=1, ! no periodic boundary conditions
> ntpr=1, ! print every minimization step
> ntwx=1, ! write coordinates each step
> ntwr=2, ! write restart file each 10 steps
> ioutfm = 1, ! NetCDF MDCRD.
> ifqnt=1 ! do QM/MM
> /
> &qmmm
> qmmask =':1-2',
> qmcharge = 0,
> qm_ewald = 0,
> qm_theory ='EXTERN',
> qmcut = 8.0,
> adjust_q = 0,
> verbosity = 0,
> /
> &gms
> gms_version = '00',
> num_threads = $GMS_NCPUS,
> basis = '6-31G',
> scf_conv = 1.0D-05,
> charge = 0,
> chelpg = 1,
> mwords = 50,
> dipole = 1,
> /
> ############################################################################################
>
>
> But when I run the QMMM_MD calculation, the err happens as below:
>
>
> *********************************************************************
> --------------------------------------------------------------------------------
> 3.1 QM CALCULATION INFO
> --------------------------------------------------------------------------------
> SANDER BOMB in subroutine qm2_extern_get_qm_forces
> nquant /= natom
> gms does not support QM/MM
> *********************************************************************
>
>
> So what is the wrong with the calculation of amber+gamessUS? Who can help me?
>
> Thanks!
>
> javacfish
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 23 2012 - 13:30:03 PDT
