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

[sunita at chem.iitb.ac.in]

Dear Anton,

Thank you very much.

This is exactly what I was looking for.

with regards,
sunita


> sunita at chem.iitb.ac.in wrote:
>
>> 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?
>
> I normaly store them on tape or dvd, then delete them. In addition, I
only write a frame to the trr file every 20-50 ps or so (in stead of 1
or 2 frames per ps for xtc).
>
>> To be more specific, beside the usage you have specified which other
programs uses only trr file but not xtc file.
>
> None. As said, you loose the velocities and in addition you loose (some)
precision on the coordinates. Coordinates in xtc are stored in
> nanometers with three decimal places. This is sufficient for all kinds
analysis that I am aware of.
>
>
> --
> Groetjes,
>
> Anton
>
> * NOTE: New Phone & Fax numbers (below) *
>
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> |             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
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