In article <6221171230051996.A58995.CERES.11A5F3111500*@MHS>, GKING at ARSERRC.GOV (Gregory King) writes:
|> Greetings,
|>|> I'm looking for software (or an explanation of an efficient algorithm) that
|> will superimpose molecule A onto molecule B with a combination of translations
|> and rotations, and using a minimal rms deviation as the convergence criterion.
|> There is a known one-to-one correspondence between the relevant atoms in both
|> molecules (I'll be comparing peptides, and using the backbone atoms as the
|> relevant ones).
|>|> Thanks in advance.
|>|> Greg King
|>gking at arserrc.gov|>
The program LSQKAB in the CCP4 package should be able to do what
you want.
Best wishes,
Martyn
--
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* *
* Dr. Martyn Winn *
* *
* Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, ENGLAND *
* Tel: +44 1925 603455 E-mail: m.d.winn at dl.ac.uk (personal) *
* Fax: +44 1925 603124 E-mail: ccp4 at dl.ac.uk (CCP4 problems) *
* URL: http://tph.tuwien.ac.at/~winn/me.html *
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