g_hbond does. 19 sep 2012 kl. 05.49 skrev Mark Abraham:
> On 19/09/2012 12:49 PM, Amit Shavit wrote: >> Hello, >> >> I'm relatively new to GROMACS, and I need to write some of my own analysis >> tools using the template.c file. >> I have been able to figure out most of the structure of it, and how the C >> Structs are used. That is to say, I can successfully retrieve particle >> positions, residue IDs, residue names, etc. >> >> The one piece of information that I can't seem to be able to retrieve is >> bonding information. Is there a way for me to get this? I should mention >> that I run the program by inputting a traj.trr and topol.tpr files, so I >> have access to the information saved in those files. > > The easiest way to learn how to use the information in the .tpr is to work by > analogy from an existing tool that has to parse the bonding information, > preferably in a similar way. I just can't think of one that really looks at > the bonding topology, rather than using a set of atoms belonging to a group, > residue or molecule. > > Why do you want the bonding information? Maybe you don't need it... > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists ----------------------------------------------- Erik Marklund, PhD Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 6688 fax: +46 18 511 755 er...@xray.bmc.uu.se http://www2.icm.uu.se/molbio/elflab/index.html -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
