Re: [AMBER] What is wrong with the minimization?

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 14 Sep 2015 12:22:57 -0400

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 14 2015 - 09:30:10 PDT
Custom Search