[gmx-users] A new script to read hbmap from g_hbond
Ricardo O. S. Soares
rsoares at fcfrp.usp.br
Tue Feb 18 22:00:11 CET 2014
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.
Biological Chemistry and Physics
Faculty of Pharmaceutical Sciences at Ribeirão Preto
University of São Paulo - Brazil
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