[gmx-users] How to input multiple trr files?
patd_2 at hotmail.com
Thu Mar 8 11:46:21 CET 2012
In fact, I was converting the AMBER trajectories to trr format by VMD. However, my VMD is failed to load so large trajectories files.
I guess I can convert several trr files into one trr file. Is it possible to be done with GROMACS? If yes, how can I do it?
From: mark.abraham at anu.edu.au
To: gmx-users at gromacs.org
Date: Thu, 8 Mar 2012 21:36:03 +1100
Subject: Re: [gmx-users] How to input multiple trr files?
On 08/03/12, a a <patd_2 at hotmail.com> wrote:
Dear Gromacs experts,
I am trying to use the following command:
g_covar -s file.pdb -f dynamic.trr -o -v
However, since my trr file is too large, I have to separately prepared it into dynamic1.trr dynamic2.trr, dynamic3.trr.
Would you mind to instruct how to input several trr files, how to modify the above command line?
This is not possible. Input to all GROMACS tools must be in one file, with rare exceptions for algorithms that do the same thing on several files. Either you need a filesystem capable of dealing with the large file, or follow the advice here http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume Mark
gmx-users mailing list gmx-users at gromacs.org
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 gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users