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
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Received on Sat May 22 2010 - 17:30:03 PDT
