Dear AMBER users,
I am trying to create a acetone solvent box for my simulation. For this i have taken acetone solvent coordinates from REDDB and created acetone box in leap.Then i minimized this box.After this step heating, equilibration step is to be formed for which i have given the following input .
&cntrl
imin=0,
irest=0,
ntx=1,
ntb=1,
cut=9,
ntr=0,
ntc=1,
ntf=1,
tempi=0.0,
temp0=300.0,
ntt=3,
gamma_ln=1.0,
nstlim=1000,
dt=0.001,
ntpr=200,
ntwx=200,
/
and with this input i got following output
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -20853.7885 EKtot = 0.0000 EPtot = -20853.7885
BOND = 11.6469 ANGLE = 128.6183 DIHED = 32.7139
1-4 NB = 354.5842 1-4 EEL = -22758.3077 VDWAALS = -1526.6470
EELEC = 2903.6030 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1515E-01
------------------------------------------------------------------------------
vlimit exceeded for step 1; vmax = 68.2747
vlimit exceeded for step 2; vmax = 57.2000
vlimit exceeded for step 3; vmax = 25.1653
vlimit exceeded for step 4; vmax = 22.6759
vlimit exceeded for step 5; vmax = 25.2932
vlimit exceeded for step 6; vmax = **********
vlimit exceeded for step 7; vmax = **********
vlimit exceeded for step 8; vmax = 25179.0320
vlimit exceeded for step 9; vmax = 574.8981
vlimit exceeded for step 10; vmax = 396.5358
vlimit exceeded for step 11; vmax = 615.9488
and if i switch on shake with the following input
&cntrl
ntx=1,
irest=0,
ntpr=100,
ntwx=500,
ntf=2,
ntb=2,
cut=9.0,
imin=0,
nstlim=25000,
dt=0.001,
temp0=300.0,
tempi=100.0,
ntt=1,
tautp=0.2,
vlimit=15.0,
ntp=1,
pres0=1.0,
comp=44.6,
taup=0.2,
ntc=2,
/
then output is coming out to be as follows
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 126.38 PRESS = -3377.7
Etot = -19344.2959 EKtot = 1509.4926 EPtot = -20853.7885
BOND = 11.6469 ANGLE = 128.6183 DIHED = 32.7139
1-4 NB = 354.5842 1-4 EEL = -22758.3077 VDWAALS = -1526.6470
EELEC = 2903.6030 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 149.1591 VIRIAL = 5131.5274 VOLUME = 68317.4576
Density = 0.7073
Ewald error estimate: 0.1515E-01
------------------------------------------------------------------------------
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 4 1186 1971 1972
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I could not able to diagnose the problem.can anyone help me on this.
Thanks in advance.
Shilpa Gupta
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Received on Sat Jun 25 2016 - 06:30:02 PDT
