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Powell minimization

James Raftery jrtest at spec.ch.man.ac.uk
Wed Dec 4 05:27:57 EST 1996

Probably bad contacts. Put this repel sequence just before your 'proper'

parameter nbonds repel=0.9 rcon=4 end end

minin powell
nstep 40

parameter nbonds repel=0.0 rcon=4 end end

If it persists increase the value of repel cautiously.

James Raftery
Structural Chemistry Department|E-Mail:jrtest at spec.ch.man.ac.uk
Manchester University          |   FAX:0161-275-4734
Manchester M13 9PL             |  Tel.:0161-275-4700

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