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Chris Fennell

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08/28/2007

06:33 PM GROMACS Bug #160: Discrepancy in mean constraint force between free energy and pull code
(In reply to comment #6)
> I think the issue is that you put both ions in the same charge group.
>
> Berk.
>
Ugh. ...
05:08 PM GROMACS Bug #160: Discrepancy in mean constraint force between free energy and pull code
(In reply to comment #4)
> Did you properly take care of the purely entropic volume
> term that occur when constraini...

08/16/2007

07:32 PM GROMACS Bug #160: Discrepancy in mean constraint force between free energy and pull code
(In reply to comment #1)
> Hi,
>
> This report seems to have been truncated, so we need more info and a test case
> ...
07:31 PM GROMACS Bug #160: Discrepancy in mean constraint force between free energy and pull code
Created an attachment (id=228)
Example test cases for the 2 methods

08/15/2007

08:08 PM GROMACS Bug #160 (Closed): Discrepancy in mean constraint force between free energy and pull code
We ran into an issue when calculating PMF curves between charged objects, where the curves were distorted such that w...

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