[gmx-users] monitor distance during simulation

Berk Hess gmx3 at hotmail.com
Wed Feb 23 08:55:46 CET 2005

>I wish to monitor the distance between two groups during simulation in a
>similar way to how it is done when umbrella sampling using the pull code.
>That is... I wish to umbrella sample in one dimension using the pull code
>and monitor the distance between two groups for each umbrella sampling run
>so that I may construct a 2-D histogram from the data.  I wish to obtain
>the distance between the two groups without analyzing a trajectory file,
>because to sample the system at the same frequency as the pull code would
>waste a lot of disk space. Is there a way to do this?

Not without editing the code.
Adding one printf in the pull code should do the trick.


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