this is just TIP5P and nothing else?
On Nov 10, 2007 9:57 AM, Biman Jana <bjana.sscu.iisc.ernet.in> wrote:
> Hi,
> I want to do TIP5P water simulation in NPT ensamble. After equlibrating
> the system in the desied temperature using NVT ensamble i am swithing to
> NPT simulation. After some steps ( ~ 1500000) i am getting the error
> message like " For step number 1500000 vlimit exceeded" and the program is
> getting stuck giving all the coordinate and velocity in the restart file
> NAN. Please suggest me something. Below i am attaching the Simulation
> controll file for NPT simulation i am using now.
>
> Here is the file
>
> &cntrl
> IREST=1, IMIN=0, NMROPT=0, NTPR=100,
> NTX=7, IG=71277, TEMPI=290, HEAT=5.0,
> NTB=2, NTC=2, TOL=0.000001, NTF=2, NSNB=25,
> NTT=1, TEMP0=290.0, DTEMP=5.0, TAUTP=0.5,
> NTP=1, PRES0=1.0, COMP=44.6,TAUP=1.0,
> NSTLIM=200000, T=0.0, DT=0.002,
> CUT=8.0, SCNB=2.0, SCEE=1.2, DIELC=1.0,
> DX0=0.01, DXM=0.5,
> IBELLY=0, NTWX=0, NSCM = 1000,NTWR=500
> &end
> &ewald
> SKINNB=1.5,
> &end
> &wt
> TYPE='TEMP0',ISTEP1=1,ISTEP2=200000,VALUE1=290.0,VALUE2=290.0,
> &end
> &wt TYPE='END'
> &end END
>
> Suggestions will be highly appreciated.
>
> Biman Jana
>
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Received on Sun Nov 11 2007 - 06:07:57 PST
