superimposing molecules

Reece Kimball Hart reece at dasher.wustl.edu
Wed Jun 5 15:38:24 EST 1996


>>>>> GK == GKING at ARSERRC.GOV (Gregory King) wrote 
>>>>> In bionet.molec-model
>>>>> On 30 May 1996 09:21:24 -0700
>>>>> Re superimposing molecules

GK> I'm looking for software (or an explanation of an efficient algorithm)
GK> that will superimpose molecule A onto molecule B with a combination of
GK> translations and rotations, and using a minimal rms deviation as the
GK> convergence criterion. 

I don't know the details well, but the reference below is for the quaternion
method used by tinker (http://dasher.wustl.edu/tinker/).  It's implemented
in quatfit.f therein.

S. J. Kearsley, "An Algorithm for the Simultaneous Superposition of a
Structural Series", Journal of Computational Chemistry, 11, 1187-1192 (1990)
-- 
Reece Kimball Hart                  | email: reece at dasher.wustl.edu
Biophysics & Biochemistry, Box 8231 | WWW:   http://dasher.wustl.edu/~reece/
Washington Univ. School of Medicine | Phone: (314) 362-4198 (lab)  -7183 (fax)
St. Louis, Missouri  63110    (USA) | PGP public key available by finger & WWW



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