----- Original Message ----- From: Anirban Ghosh <[email protected]> Date: Friday, April 30, 2010 18:15 Subject: [gmx-users] Remove water from trajectory To: Discussion list for GROMACS users <[email protected]>
> Hi ALL, > > I just want to convert my trajectory (.trr) to a compressed .xtc format after > removing water from it. "trjconv" has to be used for this. I just want to > know should I use an index file to exclude the water from the trajectory or > is there any other option to be given with trjconv to write out a trajectory > without water? Any suggestion is welcome. Thanks a lot in advance. trjconv with index groups is intended for this purpose. Mostly, the default "SOL" group will suffice, so you just run trjconv in less time than it took to write your email :-) See http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
