-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hello folks--
>
> Centre of mass option:
> -----------------------
> {*calculate centre of mass vector *}
> COORmanipulation RGYRation SELEction=(all) end
> !vector stored under $XCM,$YCM,$ZCM
>
> {*Translate to origin*}
> COORmanipulation TRANslate VECTor (-$XCM,-$YCM,-$ZCM)
>
This or an analogous solution is the only way to remove translational
motion without subtracting out rotation. There should be postprocessing
tools which subtracts out the center of mass position from each frame of
a trajectory. On the other hand, fixing an atom is not suggested- it
will cause various artifacts and distort motion in many degrees of of
freedom, including rotation.
best regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.6 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>
iD8DBQFHuu3BPK2zrJwS/lYRAl3cAJ9WOI6Nj8dKopzIXYEEeXFf91WAigCcCePw
0jCWJA8Qv2YvVBh+X4Q6F/o=
=+Ncm
-----END PGP SIGNATURE-----
