trjconv for trajectories editconf for coordinate files Along with an appropriately generated index file (using make_ndx) which contains the molecules you want in the output within a single group.
Catch ya, Dr. Dallas Warren Drug Discovery Biology Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. > -----Original Message----- > From: [email protected] [mailto:gmx-users- > [email protected]] On Behalf Of Parker de Waal > Sent: Monday, 3 June 2013 11:10 AM > To: [email protected] > Subject: [gmx-users] Removing Water from Final Simulation > > Hi GMX users! > > I just completed my first 30 ns simulation and would to remove all > water > molecules from the resulting .gro and trajectory files for the sake of > my > HDD. > > Does anyone know how to do this? > > Cheers, > Parker > -- > 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 -- 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
