[gmx-developers] programming gromacs -> WHAM ?

[David]

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
the manual...

> 
> > > 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.
________________________________________________________________________
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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