On Thu, Oct 30, 2008, moitrayee.mbu.iisc.ernet.in wrote:
> I have gone through the paper which you mentioned where a similar event. I
> am using the single trajectory approach and i re-checked my input and output
> files. If i want to report the free energy of binding for my system which
> one should i report? What is meant by 'situation of subtracting large
> numbers in an unstable way'?
Since small (percentage) changes in the estimates of solvation energy (e.g. GB
vs PB) make a big difference in the final estimate of binding free energy, you
seem to have a situation where none of the estimates is likely to be very
reliable.
...dac
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Received on Fri Oct 31 2008 - 05:10:37 PDT
