[gmx-users] trajectory output from g_select ?

jkhao at ifr88.cnrs-mrs.fr jkhao at ifr88.cnrs-mrs.fr
Fri Mar 4 01:01:23 CET 2011


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 ?
If not, any advices for coding ?



Message envoyé via le Webmail de l'IFR88 (http://www.ifr88.cnrs-mrs.fr).

More information about the gromacs.org_gmx-users mailing list