[gmx-users] Retaining only .xtc files and deleting .trr files

[sunita at chem.iitb.ac.in]

Dear Kai,

Thank you for your response.

To restart the simulation I can use the last trr file as it contains
velocity term in addition to coordinates. For this purpose I plan to keep
the last trr file. Once I accumulate data for example 50 ns trajectory and
make xtc file of whole 50 ns, can I delete the trr files?

To be more specific, beside the usage you have specified which other
programs uses only trr file but not xtc file.

With best regards,
Sunita Patel


> this was posted a few days ago.
> i believe you lose the velocity vectors.
> and u need trr for restart crashes and such.
>
> On 5/19/05, sunita at chem.iitb.ac.in <sunita at chem.iitb.ac.in> wrote:
>> Dear gmx-users,
>>
>> Currently I am keeping both .trr and .xtc files. In practice I am using
>> only .xtc files for analysis. I am planning to delete all .trr files.
>>
>> I require last .trr and .tpr file for continuation of the simulation.
>> Besides this what other informations I am going loose by deleting the
>> .trr
>> files.
>>
>> Can I manage only with the .xtc files.
>>
>> Thanks.
>>
>> With regards,
>> Sunita patel
>>
>>
>>
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>
>
> --
> Kai Zhuang
> BioMedical Engineering @ University of Toronto
> kai dot zhuang at gmail dot com
> kai.zhuang at gmail.com
> 6478314789
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