[gmx-developers] Re: [gmx-users] programming gromacs -> WHAM ?

Craig Shepherd shepherd at scripps.edu
Mon Jan 19 18:45:39 CET 2004

Dear Michael,

I'm a former colleague of Justin's. 

His email address is jlmaccal at ucalgary.ca
web: http://moose.bio.ucalgary.ca/People/Justin/

I don't know much about all the things he's done
with the pull code, but I do know he made a tool
to analyze umbrella sampling using WHAM.

Hope that helps.


Craig Shepherd

Michael Brunsteiner wrote:

> dear all,
> As stated in my previous mail (programming gromacs)
> I'd like to try tinkering with the source code.
> More to the point I'd like to see a tool doing WHAM
> or anything compareable with umbrella sampling results.
> 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 ?
> 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 ?
> 3) any answers to the questions in my previous mail, concerning
> structure/hirarchy of subroutines, definition and sope of variables
> and pointers, etc. in particular in the context of the umbrella sampling
> bit of the code would be very helpful.
> cheers,
> Michael
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