Dear Amber Users,
I am doing a classical MD simulation of
SPCFW water box whose prmtop and coordinate file is generated from
xleap of AMBER9. During production run I want dipole moment values in
mdout file. My mdin file is-
production run
&cntrl
imin = 0,
irest = 1,
iwrap = 1,
ntx = 5,
ntb = 1,
cut = 7,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 500000,
dt = 0.002,
ntpr = 100,
ntwx = 100,
ntwr = 1000
/
&dipoles
/
The run stops just after 1st step printing only energy values.
NSTEP = 100 TIME(PS) = 550.200 TEMP(K) = 301.85 PRESS = 0.0
Etot = -1958.4463 EKtot = 388.6919 EPtot = -2347.1382
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 395.4683
EELEC = -2742.6065 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.4803E-03
------------------------------------------------------------------------------
------------------------------- DIPOLE INFO ----------------------------------
NSTEP = 100 TIME(PS) = 550.200
rfree: End of file on unit 5
I can't understand what the error is. Please let me what wrong I am doing.
Sanjib
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Received on Wed Sep 26 2012 - 07:00:05 PDT
