Dear Amber developers and users,
I performed 1-step MD simulation
To calculate pressure from a resterat file.
The pressure value is written as expected,
But temerature, and also kinetic values, are shown as NaN, not calculated.
Does the pressure value neglect the term of temperature?
>>>
NSTEP = 1 TIME(PS) = 5151.000 TEMP(K) = NaN PRESS = 214.2
Etot = NaN EKtot = NaN EPtot = -60985.1928
BOND = 298.7552 ANGLE = 807.3912 DIHED = 1066.4506
1-4 NB = 373.2392 1-4 EEL = 4480.6187 VDWAALS = 7679.7242
EELEC = -75691.3719 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 5440.3586 VIRIAL = 4525.7050 VOLUME = 197734.6841
Density = 1.0100
Ewald error estimate: 0.9795E-04
------------------------------------------------------------------------------
<<<
To run pmemd, I used the following the mdin file.
>>>
Molecular Dynamics
&cntrl
TIMLIM = 999999, IMIN = 0,
NTX = 5, IREST = 1, NTRX = 1,
NTXO = 1, NTPR = 0, NTWR = 0, IWRAP = 0,
NTWX = 500, NTWV = 0,
NTF = 2, NTB = 2,
CUT = 9.0,
NSTLIM = 0, NSCM = 500,
T = 0.0000, DT = 0.00000,
NTT = 0,
NTP = 1, PRES0 = 1.000, COMP = 44.600, TAUP = 2.000,
NTC = 2, TOL = 0.000001,
/
<<<<
I am most grateful if you give me some advises or comments.
Yours sincerely,
Ikuo KURISAKI
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Received on Tue Feb 18 2014 - 22:00:03 PST
