Firstly why are heating your system during the TI calculations? Could you
give us more details about your equilibration process and TI calculations.
manikanthan
On Sat, May 22, 2010 at 7:18 PM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, May 22, 2010, sunita gupta wrote:
> >
> > I am doing TI using AMBER10. I successfully did the charge annihilation
> > step, but while doing vanderwal decoupling my job crashes at some lambda
> > values.
>
> Can you give some details about your input files? Are you using softcore
> potentials? It is possible that your system is on the edge of instability
> (especially if you are heating quickly) and you were just lucky before.
> Have
> you tried just starting the vdW decoupling using the restart files from the
> end of the charge annihilation step?
>
> [It does seem hard to see how there would be a systematic difference (or a
> bug) that would lead to results being different for two rather similar
> values
> of lambda.]
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat May 22 2010 - 21:00:03 PDT
