>But I donīt know how to tell the program to take out the constrains slowly
I think you have to gradually take the constraints by yourself, through a
script, performing minimizations at say first 50 kcal/mol....then
45....35...30...25..15...and finally no force constant...Perhaps there is no
way to automate gradual relief on solute by a keyword..
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Received on Mon Feb 14 2005 - 15:53:00 PST
