Re: removing rotational motion

From: Andreas Svrcek-Seiler <svrci_at_tbi.univie.ac.at>
Date: Tue 19 Feb 2002 13:27:18 +0100 (CET)

>
> I noticed that, in AMBER 6, the option for removing rotational and
> translational motion is no longer available.
>
> Am I mistaken? If not, is there an easy way to implement the removal of
> these motions.
... the sander manual says that this can be cotrolled using the NSCM and
NTCM flags.
As for doing it yourself:
Translation is easy: just calculate the COM velocity and subtract it from
the individual atom-velocities
Rotation is a little bit more work, but the details are most easily
obtained from textbooks about classical mechanics ( or e.g. from
the AMBER or TINKER sources).
good luck
andreas 


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Received on Tue Feb 19 2002 - 04:27:18 PST
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