[gmx-users] groups to write to trr

[Shay Amram]

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.

-Shay

 

 

-----Original Message-----
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

 

Hi,

 

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...

 

 

Thanks.

 

-- 

Vitaly V. Chaban

School of Chemistry

National University of Kharkiv

Svoboda sq., 4, Kharkiv 61077, Ukraine

email: chaban at univer.kharkov.ua

skype: vvchaban

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