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Joined: Jan 2006
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mittko Offline OP
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Joined: Jan 2006
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I would like to be able to get higher decimal precision for the values output by the "?XXXX" substitution parameters. For example, if I want to get the crystal cell dimensions by ?XTLA, the values obtained are with only 4 decimal places (87.2602). I would like to get those values in, for example, double precision (~15 decimal places). Is this possible?

Alternatively, when I read a trajectory with crystal data, it would be helpful to get the shape matrix components in the precision written in the trajectory file - can this be done within a CHARMM script?

Thanks.

Joined: Sep 2003
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rmv Online Content
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Try using the FORMAT command (miscom.doc) prior to referencing the ? values

To get a time series of unit cell parameters, see the CELL time series type (correl.doc)


Rick Venable
computational chemist


Moderated by  lennart, rmv 

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