Hi everypne,
I am trying to run GB calculation with dtt=0.04,
In the middle of the calculation I am finding something like this
NSTEP = 314000 TIME(PS) = 1306.000 TEMP(K) =********* PRESS = 0.0
Etot = ************** EKtot = ************** EPtot = **************
BOND = ************** ANGLE = 2805446.2151 DIHED = 48742.6264
1-4 NB = 0.0000 1-4 EEL = 0.0184 VDWAALS = **************
EELEC = ************** EGB = -221738.0770 RESTRAINT = 0.0000
My script is
&cntrl
imin=0,irest=1,ntx=5,
nstlim=2500000,dt=0.004,
ntf=2,ntc=2,ntb=0,ig=-1,
igb=5,cut=9999.0,rgbmax=25.0,
ntpr=500, ntwx=500, ntwr=10000,
saltcon=0.2, gamma_ln=50,
tempi=300.0, temp0=300.0,
ntt=3,tautp=1.0,
nscm=1,
&end
EOF
Can anyone suggest me what is going wrong.
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Received on Mon Nov 28 2016 - 09:00:02 PST
