Dear All,
I am trying to run AMBER/GAMESS with mixed basis set and ECP. It fails with
the following error:
SANDER BOMB in subroutine qm2_extern_get_qm_forces
nquant /= natom
gms does not support QM/MM with electronic embedding
My MD.in file:
Initial min of our structure
QMMM
&cntrl
imin=0,irest=1,ntx=5,
nstlim=25000,dt=0.001,
ntc=2,ntf=2,
cut=10, ntb=2, ntp=1,
taup=1.0,
ntpr=1,
ntwx=1,
ntt=3,
gamma_ln=2.0,
temp0=300.0,
ifqnt=1
&end
&qmmm
qmmask
=':98,128,131,193,227,230,511-516',
qmcharge=1,
qm_theory='EXTERN',
qm_ewald=0,
qmcut=5.0,
writepdb=1
&end
&gms
method =
'DFT',
charge =
1,
num_threads=12
&end
It works if I do "PM6" but gives warning:
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.3889E+07 DeltaE = 0.1081E+02 DeltaP = 0.6545E-01
QMMM: Smallest DeltaE = -0.1358E+00 DeltaP = 0.1784E-01 Step = 11
--
Regards,
Devashish Das
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- application/octet-stream attachment: gQMMM.out
Received on Mon Jul 30 2018 - 01:30:02 PDT
