Hi,
I want to hold the specific atoms (not the residues) during minimization
process. I don't know what's the keyword for giving restraint for
specific ATOMS. In other words, I want to fix only part of the atoms in
the same residue.
Another option in case I can't fix individual atoms is to hold the atoms
with atom type "CA". I tried the following, but didn't work. (These
are the atoms which do not belong to DNA/counterion/water)
&cntrl
imin = 1,
maxcyc = 4,
ncyc = 1,
ntb = 1,
ntr = 1,
cut = 10.0
ntwx = 100
restraint_wt=500.0
restraintmask='.CA'
END
Thanks.
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Received on Sat Jul 11 2009 - 10:08:00 PDT
