Dear amber users,
When I set up dt=0.001, everything goes well. However, when I try dt=0.002, some bugs appeared! I even found someone even asked such question in the mail-list, but I still found it could not solve my problem. Can anyone give me some help?
Thanks in advance!
Errors:
NSTEP = 0 TIME(PS) = 520.000 TEMP(K) = 301.82 PRESS = 0.0
Etot = -2855.6283 EKtot = 8299.2936 EPtot = -11154.9219
BOND = 4225.1312 ANGLE = 3334.7581 DIHED = 4614.4087
1-4 NB = 1561.4318 1-4 EEL = 17477.0703 VDWAALS = -2055.3714
EELEC = -40323.2236 EHBOND = 0.0000 RESTRAINT = 10.8731
EAMBER (non-restraint) = -11165.7950
------------------------------------------------------------------------------
vlimit exceeded for step 2; vmax = 20.7518
vlimit exceeded for step 3; vmax = 53.0707
vlimit exceeded for step 4; vmax = 91.7254
vlimit exceeded for step 5; vmax = 85.5594
vlimit exceeded for step 6; vmax = 84.2917
vlimit exceeded for step 7; vmax = 86.0951
vlimit exceeded for step 8; vmax = 81.3904
vlimit exceeded for step 9; vmax = 81.6573
Input:
&cntrl
ntx=1,
irest=0,
imin=0,
ntpr=10,
ntwx=10,
ntwr=50,
nstlim=5000,
dt=0.002,
ntt=3,
gamma_ln = 1.0,
temp0=300,
tempi=300,
tautp=1,
igb=0,
ntb=0,
cut=15,
ntr=1,
fcap=10.0,
ivcap=0,
tol=0.000001,
ntr=1, restraint_wt=10.0, restraintmask=':1-90, 93-140, 151-180, 196-234, 242-256, 265-278, 283-310, 322-360, 371-410',
&end
Rilei Yu
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Received on Fri Apr 09 2010 - 00:00:02 PDT
