[gmx-developers] New g_wham in CVS

Jochen Hub jhub at gwdg.de
Thu Dec 4 15:05:15 CET 2008


Carsten has just uploaded the new g_wham code to the CVS. It can read
the gmx4 pull output or the gmx3 pdo file style. In case of gmx4 input
mode, the umbrella geometry and force constant are taken from the tpr
files, and displacement from the umbrella center can be provided via the
pullx or the pullf files.

The new features include:

* error estimation by bootstrapping
* cyclic (periodic) reaction coordinates
* tabulated (non-harmonic) umbrella potentials
* -b & -e, -dt options (to check equilibration)
* energy output in kJ/mol, kcal/mol, or kT,
* and g_wham is faster than before.

Wish list:
* proper treatment of autocorrelations (any volunteers? :-) )

Please let me know if anyone encounters problems or errors. Also
suggestions for improvements are welcome.

Have fun with it,

Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312

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