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superimposing molecules

Andrew Martin martin at bsm.bioc.ucl.ac.uk
Mon Jun 3 07:44:22 EST 1996

Gregory King (GKING at ARSERRC.GOV) wrote:
: 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


I'd recommend my ProFit program which you can download via my Web page.
It should compile on any Unix box and someone has compiled it with
gcc under DOS.

It lets you select residue zones, atom type selections, etc and should
do pretty much everything you want.

Best wishes,


Dr. Andrew C.R. Martin,         University College London & SciTech Software
EMAIL: martin at biochem.ucl.ac.uk                Tel:(Work) +44(0)171 419 3890
URL: http://www.biochem.ucl.ac.uk/~martin          (Home) +44(0)1372 275775

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