Dear all,
I want to use sander to do the energy minimization, with a
distant-dependent dielectric constant of "epsilon = 4r". However, I don't
know how to use a distant-dependent dielectric constant of "epsilon = 4r".
The following is my control data for the min. Is this correct, or I need any
other flags?
&cntrl
imin=1, ntx = 1, ntxo = 0,
maxcyc=50000, ncyc = 5000, ntmin = 1, drms = 1.0e-7,
ntpr = 100,
ntr = 0, cut = 100, ntb = 0, dielc = 4.0,
&data
scnb = 2.0, scee = 1.2,
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Received on Fri Jun 18 2010 - 21:00:04 PDT
