that's a big time step. did you use H mas repartitioning?
On Mon, Nov 28, 2016 at 11:29 AM, Thakur, Abhishek <axt651.miami.edu> wrote:
> 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 - 09:00:03 PST
