[gmx-users] groups to write to trr
shayamra at post.tau.ac.il
Sat Aug 23 22:29:33 CEST 2008
I think you should try using:
trjconv -f file.trr -o file_with_groups_of_interest.trr -n index.ndx
You should create the relevant index group (that includes all atoms of
interest) before invoking the above command. You'll be prompted to choose a
group so choose the group you created and trjconv will write an output trr
that includes the group you picked alone.
Hope that helps.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Vitaly Chaban
Sent: Friday, August 22, 2008 14:05 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] groups to write to trr
Is it possible to write only the specified groups to the TRR
trajectory like using xtc-grps key for XTC?
We calculate VACFs and so need velocities to be written but only the
velocity of some groups are of interest, not of all the particles. The
"full" TRRs take extremely huge space...
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
gmx-users mailing list gmx-users at gromacs.org
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 gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users