On Mon, May 29, 2006, brmeher.iitg.ernet.in wrote:
Please send e-mail to the amber list as plain text; not as html.
> I was performing the same calculation (Toluene---> nothing) in the tutorial
> given. But unfortunately I got some differnt results as compared to the
> tutorial.
It looks like you got results that are the same as the tutorial when you
did a similar calculation:
|clambda|DV/DL from my calculation |DV/DL from tutorial |
| |> |> |
|0.11270|> |> |
| |4.4439 +/- 2.1355 |4.13 +/- 2.26 |
| |> |> |
|0.5 |> |> |
| |1.5345 +/- 1.7721 |1.52 +/- 1.80 |
| |> |> |
|0.88729|> |> |
| |-0.3335 +/- 1.42 |-0.26 +/- 1.49 |
The results are certainly well within the statistical errors cited. If you
want to get results that are statistically converged to higher precision, you
need to run much longer runs: see the Shirts et al. paper cited in the
tutorial.
[I had trouble reading and understanding the rest of the original post,
perhaps because of the html encoding, perhaps because there was not a clear
comparison of actual vs. expected results.
...good luck...dac
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Received on Wed May 31 2006 - 00:12:02 PDT
