From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sat Feb 21 2009 - 18:26:13 CST
On Sun, 22 Feb 2009, CHINDEA Vlad wrote:
VC> Hi everybody
VC> Is there a free software available for transforming Cartesian
VC> coordinates into Internal Coordinates in the format required for
VC> CHARMM force field (IC statement) ? I guess CHARMM could do it but
VC> we do not have it and doing it manually it would be quite tediouse.
i don't know the exact details of the format, but i would expect that it
should be scriptable with VMD. you can make a selection, translate it to
the origin and orient it, and then query the resulting coordinates, atom
type/names etc. and then use the information to write your internal
coordinate section with tcl (using printf style formatting with
VC> Many thanks and Best regards
VC> Vlad Chindea
VC> Drag n’ drop—Get easy photo sharing with Windows Live™ Photos.
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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