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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
