Re: AMBER: build a cyclic peptide

From: Bill Ross <>
Date: Wed, 24 Nov 2004 13:56:44 -0800 (PST)

>Yes, the bond is still long and energy is still high
>(~100kcal/mol) even after 5000 NCYC.

This is why the minimizer in xleap is so much better
for cleaning up things - faster, and visual so you can
fix the good parts and relax the others.

Note that it doesn't take nonbonded terms into account,
so overlaps need manual attention.

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Received on Wed Nov 24 2004 - 22:53:01 PST
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