[gmx-users] A new script to read hbmap from g_hbond
erik.marklund at chem.ox.ac.uk
Fri Feb 21 12:08:20 CET 2014
Good stuff! I expect this to be widely appreciated.
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.
> Biological Chemistry and Physics
> Faculty of Pharmaceutical Sciences at Ribeirão Preto
> University of São Paulo - Brazil
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