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#12985 - 01/12/07 12:24 PM Extracting Coordinates and box dimensions
adewar Offline
Forum Member

Registered: 07/27/06
Posts: 6
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

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#12986 - 01/12/07 01:03 PM Re: Extracting Coordinates and box dimensions [Re: adewar]
rmv Online   content

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Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
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.

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