AMBER Archive (2009)

Subject: Re: [AMBER] Force Field Fitting

From: manoj singh (mks.amber_at_gmail.com)
Date: Thu Sep 17 2009 - 14:32:33 CDT

Well, when you do the fitting, eventually you calculate these two factor,
the equilibrium value and force constant. Fitting torsion might me little
tricky in this sense.

What is the molecule you want to get the parameter for?

On Thu, Sep 17, 2009 at 3:27 PM, s. Bill <s_bill36_at_yahoo.co.uk> wrote:

> Dear Manoj
> Thanks for your reply, but what is about the force constant?
> how can I calculate bond length force constant, angle force constant and
> torsion force constant?
> Thanks in advance
> S. Bill
>
> --- On Thu, 17/9/09, manoj singh <mks.amber_at_gmail.com> wrote:
>
> From: manoj singh <mks.amber_at_gmail.com>
> Subject: Re: [AMBER] Force Field Fitting
> To: "AMBER Mailing List" <amber_at_ambermd.org>
> Date: Thursday, 17 September, 2009, 5:20 PM
>
> AmberTools, R.E.D. (with Gamess) for charge fitting.You can use Gamess for
> angle, dihedral and LJ fitting.
>
>
> On Thu, Sep 17, 2009 at 7:36 AM, s. Bill <s_bill36_at_yahoo.co.uk> wrote:
>
> > Dear AMBER
> > I was wondering if there is a FREE software for force field fitting?
> > Thanks in advance
> > S. Bill
> >
> >
> >
> >
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> >
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