Re: [AMBER] Arsenic force field parametrization

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Fri, 29 May 2015 15:31:38 -0400

Hi Jason,

Thanks for your advice. I will check them later.

All the best,
Pengfei


2015-05-27 11:47 GMT-04:00 Jason Swails <jason.swails.gmail.com>:

> On Wed, May 27, 2015 at 11:28 AM, Pengfei Li <ambermailpengfei.gmail.com>
> wrote:
>
> > Hi Shilpa,
> >
> > I checked the ORCA program and found that it could generate Hessian
> matrix
> > very easily, which can be used for the force constant calculation. But it
> > could not perform Merz-Kollman charge calculation. There is a replacement
> > for that which is called CHELPG charge calculation, but it is not easy to
> > generate the charge points on the surface of molecule for the procedures
> > are complicated, while these points are needed for the RESP charge
> fitting.
> > So up to now ORCA can not be a totally replacement for Gaussian. I will
> > still try to find free-charge replacement in the future.
> >
>
> R
> ‚Äč.E.D. tools supports GAMESS, Firefly, and Gaussian (the former two are
> released free-of-charge, I think, though they are not open source AFAIK).
>
> So those might be options.
>
> All the best,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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>



-- 
Pengfei Li
Ph.D. Candidate
Merz Research Group
Department of Chemistry
Michigan State University
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Received on Fri May 29 2015 - 13:00:03 PDT
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