have you successfully worked through the tutorials, or done a similar
calculation using TIP3P? I'm just asking since your input has some
things set that are unrelated to the MD simulation you're doing, and
your TEMP0 change in the &wt section doesn't do anything.
you might want to try following a tutorial for a standard MD simulation,
and when you have that working then try TIP5P, which fewer people are
using. Then you will know if it's your input or just TIP5P.
it also can help to get people to assist you if you only have the
important things in your mdin, and don't set things that are unrelated
since it is more things for people to try to follow when evaluating your
file.
good luck
cs
On Nov 11, 2007 9:21 AM, Biman Jana <bjana.sscu.iisc.ernet.in> wrote:
> Yes, this is just a bulk simulation of TIP5P in NPT condition, nothing
> else. please let me know your valuable suggestions where i am going wrong.
>
>
> On Sat, 10 Nov 2007, Carlos Simmerling wrote:
>
> > 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 Wed Nov 14 2007 - 06:07:12 PST
