[gmx-developers] programming gromacs -> WHAM ?
spoel at xray.bmc.uu.se
Sun Jan 18 20:44:34 CET 2004
On Sun, 2004-01-18 at 20:58, Michael Brunsteiner wrote:
> > > Before starting to look into the code I'd appreciate if you
> > > guys could provide me with some information:
> > > 1) what is the current state of the umbrella sampling code,
> > > and more generally, the pull code ?
> > It *should* work in gromacs 3.2
> fine, I downloaded 3.2beta about two weeks ago, how close
> to a proper release version is that ?
I'm polishing, added a few more features (bad...) and am busy updating
> > > 2) I understand that a gentleman called Justin MacCallum
> > > worked on the pull code at some point. The link to his site
> > > given in the developers FAQ is dead. Is Justin still around
> > > or is anybody else working on the pull code, and if so who ?
> > He's in Peter Tielemans group
> I'll try contacting him. If the pull code is really working
> in 3.2 then it should suffice to write another analysis tool
> for my purposes, this should be easier than tinkering with the
> main code and I might be able to do that without too much help ...
Maybe you could build it into g_analyze. I presume your input is just an
xvg like file of numbers with errors or standard deviations
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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