[gmx-users] losing data in trjconv?
jalemkul at vt.edu
Mon Oct 15 13:55:20 CEST 2012
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?
> On Oct 15, 2012, at 5:39 PM, "Peter C. Lai" <pcl at uab.edu> 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?
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>> Peter C. Lai | University of Alabama-Birmingham
>> Programmer/Analyst | KAUL 752A
>> Genetics, Div. of Research | 705 South 20th Street
>> pcl at uab.edu | Birmingham AL 35294-4461
>> (205) 690-0808 |
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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