On Sat, Jun 19, 2010, DeChang Li wrote:
>
> 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,
You need to set eedmeth to 5 (in the &ewald namelist) as well. Also, the
"&data" line above is wrong, and there is no "/" card to signal the end of
the namelist input.
....dac
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Received on Sat Jun 19 2010 - 07:00:03 PDT
