On Mon, Sep 14, 2015 at 12:12 PM, Huggins, Esther, C <
esther.huggins273.topper.wku.edu> wrote:
> I am using the leaprc.ff10 and frcmods for the ions. How should I
> minimize better for my simulation?
>
You *cannot use polarization* for this force field and expect it to work.
It is a non-polarizable force field.
That said, I would suggest using a newer force field, like leaprc.ff14SB
(which *also* is not a polarizable force field).
This is the input I am currently using:
>
> &cntrl
> imin=1,
> maxcyc=10000, ncyc=5000,
> cut=8.0, igb=0,
> ntc=2, ntf=2,
> ntb=1,
> ntpr=1
> /
>
This should be fine. You probably don't even need that many steps. I
usually use ncyc=100, maxcyc=1000, which has been good enough to start
dynamics in my experience.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 14 2015 - 09:30:10 PDT
