[gmx-developers] programming gromacs -> WHAM ?

Berk Hess gmx3 at hotmail.com
Tue Jan 20 17:31:27 CET 2004

>1) what is the current state of the umbrella sampling code,
>and more generally, the pull code ?

I did a lot of cleaning up in the pull code, the structures are much clearer 
I also changed some of the constraint code.
I have updated the manual for these changes.

The AFM and umbrella sampling have been changed recently by Justin 
I have asked him to update the manual for the changes he has made, but he is 
busy this month.

I don't know if you got an answer from him yet.

The code is an improvement over 3.1.4, but I have only used the constraint 
There is a bug/feature report about AFM pulling on the gmx-users list by 
Frauke Meyer,
including a fix. Justin has not replied yet.

The pull code should be relatively easy to read now.
The actual pulling is done in the file src/mdlib/pull.c
And all the structures are explained in include/pull.h


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