Now the 98-atoms solute is well inside TIP3PBOX cap (prepin from antechamber).
After successful minimization with:
Initial min for qmmm with dftb
&cntrl
imin=1, maxcyc=500, ncyc=200,
cut=20.0, ntb=0, ntc=2, ntf=2,
ivcap=0, fcap=10,
ifqnt=1
/
&qmmm
qmmask=':1',
qmcharge=0,
qmtheory=7,
qmshake=0,
qm_ewald=0
/
MD with:
300K constant temp for qmmd with dftb
&cntrl
imin=0, ntb=0
cut=20.0, ntc=2, ntf=2,
tempi=300.0, temp0=300.0,
ntt=3, gamma_ln=1.0,
nstlim=20000, dt=0.002,
ivcap=0, fcap=10,
ntpr=100, ntwx=100,ifqnt=1
/
&qmmm
qmmask=':1',
qmcharge=0,
qmtheory=7,
qmshake=0,
qm_ewald=0
/
sander.MPI (mpirun -np 4) exited because:
vlimit exceeded for step 2886; vmax = 26.4356
SANDER BOMB in subroutine eglcao <qm2_dftb_eglcao.f> :
SCC Convergence failure - MAXITER exceeded.
Exiting
Much obliged for suggestions what to do best. Thanks
francesco pietra
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Received on Sun Aug 26 2007 - 06:07:54 PDT
