[ghemical-devel] Trajectory file conversion

[Jose R. Valverde]

Dear all,

	I have written a small utility program to convert ghemical trajectory
files to other formats (currently GDPC and TINKER), which is included as an
attachment.

	GDPC is a very simple (too simple perhaps) program to visualize MD
trajectories that can read various trivial formats. TINKER format is more
useful as it can be visualized and analyzed with a number of tools (like 
gOpenMol).

	The program is very easy to use: by default it will search for
untitled.traj and untitled.gpr and generate a TINKER untitled.arc file.
There are options to select different (-t) trajectory, (-g) ghemical project,
(-o) output file and (-k) kind of conversion.

	When used with GDPC the output can be directly read by GDPC. When
used with gOpenMol you will also need a TINKER model coordinates file, 
which is easy to generate in ghemical by opening the project and exporting
it as TINKER with .txyz extension.

	It would be very easy to integrate this code into the main ghemical
sources so that ghemical might generate alternate (or additional) trajectory
files for compatibility and further analysis, if deemed worth.

				j

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