On 10/15/12 7:50 AM, Gil Claudio wrote:
Hi Peter,
Same machine, all single precision.
Run gmxcheck -f -f2 on the two trajectories to see what's going on. Can you
explain what you were trying to do? I see no point in the trjconv command you
ran. Were there other flags that you haven't shown? Other commands that
produced strange results that led you to simplify the trjconv command down to
something that (in theory) doesn't do anything?
-Justin
On Oct 15, 2012, at 5:39 PM, "Peter C. Lai" <[email protected]> wrote:
Was traj.trr output by the same machine/mdrun as the machine you are running
trjconv on?
Is traj.trr (or the mdrun that wrote it) double precision and trjconv is
compiled float (single precision)?
On 2012-10-15 02:31:00AM -0700, Gil Claudio wrote:
Hi all,
When I do the following command
trjconv -f traj.trr -o traj_1.trr
the file size of traj_1.trr is around 25% smaller than traj.trr.
Does traj_1.trr contain less data than traj.trr?
Thanks
Gil
--
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
--
==================================================================
Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
[email protected] | Birmingham AL 35294-4461
(205) 690-0808 |
==================================================================
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
