Hi, I am doing a constant pressure simulation of a peptide bound with
a protein after a constant volume simulation with Amber 8.0. The
average pressure is only 0.6 bar which I believe is considerably low
comparing with the target pressure (at 1 bar).
Eric
&cntrl
imin=0,
irest = 1,
ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1
cut = 10,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 300.0
temp0 = 300.0
ntt = 3,gamma_ln = 1.0
nstlim = 5000000, dt = 0.002
ntpr = 1000, ntwx = 1000, ntwr = 1000
/
....
A V E R A G E S O V E R 5000000 S T E P S
NSTEP = 5000000 TIME(PS) = 12020.000 TEMP(K) = 299.96 PRESS = 0.6
Etot = -34377.4750 EKtot = 9862.0683 EPtot = -44239.5433
BOND = 694.9707 ANGLE = 1795.1316 DIHED = 2243.9312
1-4 NB = 826.7005 1-4 EEL = 10979.3095 VDWAALS = 3445.1211
EELEC = -64224.7078 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 3605.6219 VIRIAL = 3603.6831 VOLUME = 153249.1291
Density = 1.0655
Ewald error estimate: 0.8293E-04
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 5000000 TIME(PS) = 12020.000 TEMP(K) = 2.30 PRESS = 215.7
Etot = 133.7865 EKtot = 75.7401 EPtot = 108.9025
BOND = 22.1261 ANGLE = 32.8074 DIHED = 21.3345
1-4 NB = 12.1688 1-4 EEL = 42.6810 VDWAALS = 91.5482
EELEC = 155.0986 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 45.9191 VIRIAL = 715.5470 VOLUME = 686.3206
Density = 0.0044
Ewald error estimate: 0.6189E-04
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Received on Thu Apr 14 2005 - 22:53:01 PDT
