On 4/03/2011 11:01 AM, [email protected] wrote:
Hi,
I'm using g_select ( great tool !) to isolate a series of identical
molecules, and I need to run some gmx analyses of heavy trajectories.
If the number of molecules selected is constant over all the frames,
it's possible to rebuild a trajectory from the output index and
g_traj. The problem is that the extraction needs to call g_traj as
much as there's index groups (at least one index group for each
frame), so it's not verry efficient for large trajectories.
Is there a way to do that more efficiently ?
I'm not very clear on what you're trying to do. You have different sets
of atoms you need to extract from different trajectory frames according
to some criterion expressed with g_select? Why do you need g_traj? Does
splitting the trajectory into frames with trjconv help?
Mark
--
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
