On Mon, Nov 29, 2010 at 16:16, sreelakshmi ramesh <[email protected]> wrote: > so can anybody tell me how to hack the trr file so that i can change the > velocity parameter in it
You can use the xdrfile library to read in a certain frame of the trr file, change the velocity in the array that you get, then use the xdrfile library again to write the trr file. It's up to you if you recreate only the one frame in the trr file or you copy all frames except for the one that you want to change... That's not so much about "hacking the trr file" as it is about using the library created for this purpose. But this is useful only when you know what velocities you want to generate. Are you not satisfied with the quality of the random velocities generated by GROMACS ? Or do you want to get a particular set of velocities that can't be generated by GROMACS ? Good luck, Bogdan -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
