AMBER: restraints to individual atoms

From: Eddie Men <>
Date: Mon, 26 Nov 2007 21:02:11 -0600

I am doing a restrained minimization coupled with a qmmm calculation,
 and my input goes like this:
 Minimization with Cartesian restraints
 imin=1, maxcyc=200,
 I would like however, to make a restrain on atoms within the specified
 restraintmask residues,
 I know that for the qm/mm region it is possible to pick atoms instead of
 residues, but what
 about the restraintmask section?.
 Please SOS
 Thanks for your kind help

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Received on Wed Nov 28 2007 - 06:07:26 PST
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