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Extracting Coordinates and box dimensions
#12985 01/12/07 05:24 PM
Joined: Jul 2006
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adewar Offline OP
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I intend to extract a series of configurations from a previously generated trajectory file and was wondering what the best method is and if there is any way of getting the box dimensions for each individual configuration?

With Thanks

Alastair

Re: Extracting Coordinates and box dimensions
adewar #12986 01/12/07 06:03 PM
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rmv Online Content
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If you set up the PBC as was done for the simulation, then when a trajectory frame is read, the "variables" ?XTLA, ?XTLB and ?XTLC will be set to the values from the stored frame, and can be used when writing the title for each formatted coord file you create.

The best method for this depends on how many formatted files you intend to produce, esp. how many from each trajectory file.


Moderated by  John Legato, lennart 

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