Dear all,
My system is SAMs (self assemble mileculars) , 120 units
(ASP-CYS-CYS-CCCCCCCCCCCCCCCCC / unit ).
And I used the GB model to simulated it , the input and output files are
shown below .I am confused about the
kinetic energy and temperature . I set the value of "temp0" equil to
300.0 k .But when " NSTEP " is 700 ,
I found that "TEMP(K) = 3107.84" . The temperature(nstep=700) is great
than 300.0 K . Could you tell me
what's wrong in my setting ?
Thx
Y.T
wang
Input file
____________________________________________________________________________________
md
&cntrl
imin=0,
ntc=2, ntf=2,
cut=16.0, igb=2, saltcon=0.2, gbsa=1,
ntpr=50,
nstlim = 5000, dt=0.001,
ntt=0, tempi=300.0, temp0=300.0,
ntx=1, irest=0, ntb=0,
nscm = 10,
ntr=0,
/
END
END
output file
____________________________________________________________________________________
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 300.30 PRESS = 0.0
Etot = -1405.6547 EKtot = 932.7151 EPtot = -2338.3697
BOND = 389.5255 ANGLE = 182.3471 DIHED = 515.4259
1-4 NB = 147.9234 1-4 EEL = 2675.0993 VDWAALS = -351.1301
EELEC = -5097.1779 EGB = -820.1518 RESTRAINT = 0.0000
ESURF= 19.7689
------------------------------------------------------------------------------
check COM velocity, temp: 0.015241 0.30(Removed)
check COM velocity, temp: 0.000000 0.00(Removed)
check COM velocity, temp: 0.000000 0.00(Removed)
check COM velocity, temp: 0.000000 0.00(Removed)
check COM velocity, temp: 0.000000 0.00(Removed)
NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 318.77 PRESS = 0.0
Etot = -1405.4655 EKtot = 990.0818 EPtot = -2395.5473
BOND = 307.5312 ANGLE = 594.5002 DIHED = 599.9923
.............
NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 3107.84 PRESS = 0.0
Etot = 13564.6367 EKtot = 9652.8794 EPtot = 3911.7573
BOND = 3513.7230 ANGLE = 3354.8521 DIHED = 1031.5089
1-4 NB = 371.9003 1-4 EEL = 1603.3571 VDWAALS = -175.5535
EELEC = -4548.6615 EGB = -1262.3852 RESTRAINT = 0.0000
ESURF= 23.0162
------------------------------------------------------------------------------
vlimit exceeded for step 700 ; vmax = 21.7882583078948926
vlimit exceeded for step 701 ; vmax = 21.6897506373911106
--
National Center High-performance Computing (http://www.nchc.org.tw)
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Received on Sun Apr 02 2006 - 06:10:09 PDT
