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