[GMX-USERS] Pull Code

Justin MacCallum jlmaccal at ucalgary.ca
Thu Feb 28 20:33:46 CET 2002


I can probably merge the stuff I have this afternoon, but its not tested,
or even totally finished.  Still, it is probably an improvement over what
is ther now.


 On Thu, 28 Feb 2002, Erik Lindahl wrote:

> 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
> > >while.
> > >
> > >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)!
> Cheers,
> Erik

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