Hi,
Is it possible to have a distance restraint (fix a bond or two) during a
minimization?
Here is my input file
CEBP minimization of 20,000 steps
&cntrl
imin = 1,
maxcyc = 20000,
ncyc = 10000,
ntb = 1,
ntr = 0,
cut = 10
/
The two atoms that should be 2.5A apart are (from the pdb file)
ATOM 1178 ND2 ASN 69 51.852 28.333 61.013
ATOM 2171 O4 T 121 50.434 30.678 61.471
I am just not sure how to write the restraint.
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Received on Wed Dec 17 2008 - 01:20:40 PST
