Dear Amber users
While running amber QM/MM in heating the temperature gradually ， I get the following
error messages (in red colour) in my heat.out file :
NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 915.41 PRESS = 0.0
Etot = -203128.2833 EKtot = 155089.4853 EPtot = -358217.7686
BOND = 366.6752 ANGLE = 1456.1494 DIHED = 2473.1068
1-4 NB = 2335.8593 1-4 EEL = 29727.0194 VDWAALS = 60558.7460
EELEC = -453688.6635 EHBOND = 0.0000 RESTRAINT = 0.0000
PM6ESCF= -1446.6612
Ewald error estimate: 0.5563E-02
------------------------------------------------------------------------------
vlimit exceeded for step 1; vmax = 71.9072
NSTEP = 2 TIME(PS) = 0.001 TEMP(K) = 877.99 PRESS = 0.0
Etot = -159983.3139 EKtot = 148748.3470 EPtot = -308731.6609
BOND = 368.1739 ANGLE = 1453.7793 DIHED = 2472.8869
1-4 NB = 2335.6452 1-4 EEL = 29729.0490 VDWAALS = 60694.4123
EELEC = -404399.3305 EHBOND = 0.0000 RESTRAINT = 0.0000
PM6ESCF= -1386.2770
Ewald error estimate: 0.6197E-02
------------------------------------------------------------------------------
my heat.input
QMMMMD
&cntrl
imin=0, irest=0, ntx=1,
nstlim=400, dt=0.0005,
ntc=2, ntf=2, cut=10.0,
ntt=3, gamma_ln=1.0,
ntb=1,ifqnt=1,
tempi=0.0, temp0=300.0,
ntpr=1,
/
&qmmm
qmmask=':179,238,229,292&!.CA,C,,HA,O,N,HN,H | :720-724',
qmcharge=-1,
qm_theory='PM6',
qmshake=1,
qm_ewald=1, qm_pme=1,
/
Can anyone help me?Thanks for your help in advance.
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Received on Mon Dec 16 2013 - 06:30:03 PST
