[gmx-users] A new script to read hbmap from g_hbond

Erik Marklund erik.marklund at chem.ox.ac.uk
Fri Feb 21 12:08:20 CET 2014

Good stuff! I expect this to be widely appreciated.

Kind regards,
Erik Marklund

On 18 Feb 2014, at 20:59, Ricardo O. S. Soares <rsoares at fcfrp.usp.br> wrote:

> Dear GMX users , 
> I uploaded a python script to the user contributions section of the GROMACS website (http://www.gromacs.org/Downloads/User_contributions/Other_software), it's called readHBmap.py. 
> The idea behind the script is to allow the user to read the hydrogen bond map matrix file (.xpm) generated by g_hbond and filter the results according to a specified occupancy threshold (0-99%). 
> It also plots a xvg file where the occupancies are calculated each user-selected timestep and are plotted along the trajectory. 
> The script is brand new, and it hasn't been widely tested so, as usual, please check your output! 
> Suggestions are welcome. 
> Cheers, 
> Ricardo. 
> --- 
> Biological Chemistry and Physics 
> Faculty of Pharmaceutical Sciences at Ribeirão Preto 
> University of São Paulo - Brazil 
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