Dear Amber Users.
Thanks for pointing this out, I will use a dielc=1 and see how this goes
through.
Is there additional information or literature I should consider for this
variable, when I use different solvents other than explicit water.
Thanks
Kirtana
On Fri, Jul 5, 2013 at 7:44 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Fri, Jul 05, 2013, kirtana S wrote:
> >
> > I perform a constant volume run and then do constant pressure , I forgot
> to
> > send the script related to constant pressure run
> >
> > &cntrl
> > imin=0, ntx=5,
> > irest=1, ntxo=1,tempi=300.0,
> > ntf=2, ntc=2,cut=10.0,
> > ntpr=1000, ntwx=1000, ntwe=1000,
> > nstlim=5000000,tautp=2, temp0=300.0,
> > dt=0.002, nscm=100,taup=2,pres0=1,
> > igb=0,ntb=2,ntp=2,dielc=33,
> > ntt=1,
> > &end
> >
> > Here in constant pressure run the box expands , decrease in density. Is
> it
> > possible to have experimental density of methanol.
>
> Sorry, I was wrong before: dielc is *not* ignored, and using it will
> destroy
> the force field (by dividing all electrostatic interactions by 33.)
>
> The manual does indicate when (and when not) to set this variable. That
> said,
> Amber often gives you enough rope to hang yourself. It may help to note
> that
> only the variables in boldface in the manual need to be considered for most
> simulations.
>
> ...dac
>
>
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Received on Fri Jul 05 2013 - 20:00:03 PDT
