[gmx-users] trr file

[Rita Paiva Melo]

Hello,

Thank you for your suggestions. I have already tried run trjconv but, as trajectory is heavy and server is full, out of memory error appears and analysis tool crash.

Best,
Rita. 

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Nuno Azoia
Sent: 14 de outubro de 2016 11:19
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] trr file

Hello Rita,

I think the answer is trjconv. Try to convert it to xtc, reduce the number of frames (with dt or skip), or reduce the components on the trajectory. If you don't need solvent for the calculations you can create a trajectory without it. Removing the solvent and convert it to xtc should have a great impact in file size.

Nuno Azoia

On Fri, Oct 14, 2016 at 11:04 AM, Rita Paiva Melo < ritamelo at ctn.tecnico.ulisboa.pt> wrote:

> Dear all,
>
> Probably a rookie question but anyone knows how to reduce trajectory 
> volume file to be analyzed (I have already tried trjconv)? I have a 
> trr file with  167 GB and analysis tools crash.
>
> Thanks,
> Rita.
>
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