Dear all
When I restarted the pH-REMD simulation, I’ve got a problem about
the temperature, it fell soon from 300K to 4K.
At first it runs well when I restarted from the equilibrium step(runs in
different pH, but did not exchange pH protonation with each other).And the
temperature jumps between 260K to 300K, and I’ve accepted Jason’s
explanation it’s the reason that the protein was frozen sometimes, and the
temp seems a bit lower.
I collected 10ns in the first simulation with Expilict solvent pH-REMD, it
seems well in VMD.
But when I want to restart this simulation using the same input file, the
temp fell soon from 300K to 4K.
I don’t know what the problem is and I need your help!
Here’s my test input(record every step’s temp).
Explicit solvent constant pH MD
&cntrl
imin=0, irest=1, ntx=5, ntxo=2,
ntpr=1, ntwx=1,ntwr=1,nstlim=100,numexchg=10
dt=0.002, ntt=3, tempi=300,
temp0=300, gamma_ln=1.0, ig=-1,
ntc=2, ntf=2, cut=10, iwrap=1,
ioutfm=1, icnstph=2, ntcnstph=100,
solvph=XXXXX, ntrelax=100, saltcon=0.1,
/
Hereis my output
NSTEP = 1 TIME(PS) = 15400.002 TEMP(K) = 298.71 PRESS =
0.0
Etot = -42194.6833 EKtot = 10969.1536 EPtot =
-53163.8368
BOND = 489.7344 ANGLE = 1373.1680 DIHED =
1822.0089
1-4 NB = 562.6703 1-4 EEL = 8404.9926 VDWAALS =
5802.5447
EELEC = -71618.9557 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.9809E-04
SOLVPH = 1.5000 REPNUM = 1 EXCHANGE# =
1
----------------------------------------------------------------------------
--
NSTEP = 1000 TIME(PS) = 15402.000 TEMP(K) = 26.47 PRESS =
0.0
Etot = -66318.1304 EKtot = 972.0089 EPtot =
-67290.1393
BOND = 136.2482 ANGLE = 556.4427 DIHED =
1569.4363
1-4 NB = 499.3078 1-4 EEL = 7744.8644 VDWAALS =
8674.4357
EELEC = -86470.8743 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.4960E-02
SOLVPH = 6.0000 REPNUM = 1 EXCHANGE# =
10
----------------------------------------------------------------------------
--
Haobo Wang
BNMRC
CCME.PKU
TEL：13366116732
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Received on Fri Jul 31 2015 - 01:00:02 PDT
