Powell minimization

[James Raftery]

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

parameter nbonds repel=0.9 rcon=4 end end

minin powell
nstep 40
drop=40
end

parameter nbonds repel=0.0 rcon=4 end end

If it persists increase the value of repel cautiously.

       Jim
-- 
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