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
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Received on Fri May 18 2012 - 03:00:02 PDT
