On Sat, Dec 05, 2009, Rilei Yu wrote:
>
> My intention is do
> Â distance-dependent dielectric constant minimization.
> (distance-dependent dielectric constant =4r). Can anyone check my
> file? I have run it successfully, but I still I did what I really want
> to do.
>
>
> &cntrl
> imin = 1,
> maxcyc = 1000,
> ncyc = 500,
> ntb = 0,
> igb = 0,
> ntr=1, restraint_wt=500.0, restraintmask=':1-432.CA',
> cut = 12,
> dielc=4,
> &end
> &ewald
> eedmeth=5,
> &end
This looks OK to me; I continue to think that your restraint_wt is much too
large. You can check some things: compare the electrostatic energies as a
function of dielc (they should just scale). If you want to be sure you
have a distant-dependent dielectric, run a very small molecule that you
can do "by hand" to compare.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Dec 05 2009 - 19:30:02 PST
