can you paste in just the error message? I still don't see what
was wrong.
On Nov 24, 2007 1:47 PM, Eddie Men <pckboy.gmail.com> wrote:
> Hello Carlos
>
> I fixed the problem by specifying
> tempi=0
> Do you have any idea what is the reason for this?.
>
> Thanks for the help :)
>
> Eddie
> Carlos Simmerling wrote:
> > I don't see any error message.
> > which error do you mean?
> >
> > On Nov 23, 2007 9:44 PM, Eddie Men <pckboy.gmail.com
> > <mailto:pckboy.gmail.com>> wrote:
> >
> > I am trying to run a script for
> > Langevin Molecular dynamics from the manual
> > Self-guided Langevin dynamics run
> > &cntrl
> > imin=0, irest=0, ntx=1,
> > ntt=3, temp0=300.0,gamma_ln=10.0 ,
> > ntc=3, ntf=3,
> > nstlim=500000,
> > ntwe=100, ntwx=100, ntpr=200,
> > isgld=1, tsgavg=0.2,tempsg=1.0
> > /
> >
> > I got an error show below, anyone has any idea what is wrong with
> > this?
> >
> > Kind regards
> >
> >
> > APPROXIMATING switch and d/dx switch using CUBIC SPLINE
> > INTERPOLATION
> > using 5000.0 points per unit in tabled values
> > TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> > | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
> > | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> > ---------------------------------------------------
> > | Local SIZE OF NONBOND LIST = 1316323
> > | TOTAL SIZE OF NONBOND LIST = 1316323
> >
> > NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS
> > = 0.0
> > Etot = -12187.1838 EKtot = 0.0000 EPtot =
> > -12187.1838
> > BOND = 0.0000 ANGLE = 1318.8556 DIHED =
> > 4948.3755
> > 1-4 NB = 1860.8121 1-4 EEL = 22400.8916 VDWAALS =
> > -4387.7521
> > EELEC = -38328.3664 EHBOND = 0.0000 RESTRAINT =
> > 0.0000
> > Ewald error estimate: 0.1146E-03
> > SGFT= 0.0000 TEMPSGI= 1.0000 K
> >
> ------------------------------------------------------------------------------
> >
> >
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> >
> >
>
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Received on Sun Nov 25 2007 - 06:07:56 PST
