[GMX-USERS] Pull Code
lindahl at stanford.edu
Thu Feb 28 20:49:33 CET 2002
David van der Spoel wrote:
> On Thu, 28 Feb 2002, Justin MacCallum wrote:
> >I'm not sure what the status of the pull code in the released version of
> >Gromacs is. Here in Calgary we have a locally modified version that I
> >have been using for some time that has correctly working umbrella
> >sampling. I'm currently working on adding a few more features and getting
> >the whole thing into the CVS tree so it will become part of the
> >distribution, but I'm kind of swamped at the momement so it may take a
> >If you're interested, I can send you a copy of the current working code.
> >If you email me at jlmaccal at ucalgary.ca, I will send you a copy of the
> >code and some details on a calculation I did for the PMF of hexane across
> >a bilayer.
> I have no time to test all these kinds of things, but if the pull code
> does not interfere with normal mdrun, we should maybe include it. We'll
> label it as experimental and people can go ahead and test it. David
> Bostick is interested (and he will find the bugs if there are any...). The
> only requirement is that you (and Peter) will take some time for
> answering questions...
> Erik, Berk, any objections to including it now?
As long as it doesn't affect any files outside the pull package I'm ok with it
(or if those changes are really insignificant).
But we'd have to hurry then - my plan was to release last thing tonight
US time (i.e. friday morning in Europe)!
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