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

Michael Brunsteiner mbx0009 at yahoo.com
Sun Jan 18 00:24:07 CET 2004

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.

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