AMBER Archive (2007)

Subject: AMBER: restraints to individual atoms

From: Eddie Men (pckboy_at_gmail.com)
Date: Mon Nov 26 2007 - 21:02:11 CST

I am doing a restrained minimization coupled with a qmmm calculation,
 and my input goes like this:
 
 Minimization with Cartesian restraints
 &cntrl
 imin=1, maxcyc=200,
 ntr=1,
 restraint_wt=1.0,
 restraintmask=':541,542,543'
 ifqnt=1,
 /
 &qmmm
 qmmask=':541,542,543',
 qmcharge=-4,
 qmtheory=1,
 qmcut=8,
 itrmax=3000,
 writepdb=1,
 /
 
 
 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
 
 Eddie

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