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ardie Offline OP
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Hi all,
Some atoms are fixed during the last simulation step and the psf file was saved when the simulation finished. If I want to retake the fixed atoms and list them by reading the saved psf file from last step, which keyword should be used? Thanks.

Ardie

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rmv Online Content
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We generally advise against using CONS FIX except in very special circumstances, because of the problems which can be encountered by less experienced CHARMM users.

Saving a PSF at the end of a simulation is a curious thing to do; the PSF file does not contain any atom coordinates.

I have no idea what is meant by "retake" here, and what kind of listing is desired.


Rick Venable
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scalar.doc, perhaps?


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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