Hi
I am trying to minimize a ligand bound protein, in which the ligand always
comes out of the binding pocket during the minimization.
So tried res minimization. I wonder even in the res minimization the
ligand comes out of the pocket even with a high force constant of 500.
what is worng with my inputs
please advice
initial minimisation solvent + ions
&cntrl
imin=1, maxcyc=500,
ntpr=5,
ntr=1,
&end
Group input for restrained atoms
500.0
RES 88 90
END
END
Thomas
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Received on Wed Jul 16 2008 - 06:07:31 PDT
