Thanks to Lucio, Justin, and Peter.
Gil
From: Lucio Ricardo Montero Valenzuela
To: Discussion list for GROMACS users
Sent: Wednesday, October 17, 2012 12:08 AM
Subject: Re: [gmx-users] losing data in trjconv?
Hello,
you have to use the -force parameter in
Hello,
you have to use the -force parameter in trjconv, to copy also the forces
in the original trr file.
Best regards
Lucio
El lun, 15-10-2012 a las 21:18 +0800, Gil Claudio escribió:
> Hi Justin,
>
> My original intention was to lessen the 5 ns trajectory to transfer to
> another drive. I did
Hi Justin,
My original intention was to lessen the 5 ns trajectory to transfer to another
drive. I did
trjconv -f traj.trr -o traj_1.trr -b 0 -e 4000
When I saw the resulting file greatly lessened in size, that's when I tried as
a test
trjconv -f traj.trr -o traj_1.trr
I knew that it was not
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 s
Hi Peter,
Same machine, all single precision.
Gil Claudio
On Oct 15, 2012, at 5:39 PM, "Peter C. Lai" 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 fl
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
>
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
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