Re: [AMBER] Arsenic force field parametrization

From: Sushi Shilpa <sushishilpa.gmail.com>
Date: Wed, 3 Jun 2015 11:47:32 +0530

Hi Pengfei,


Thank you so much for your suggestions, I will with GAMESS.



Regards

Shilpa T

On Tue, Jun 2, 2015 at 4:26 AM, Pengfei Li <ambermailpengfei.gmail.com>
wrote:

> Hi Sushi,
>
> As Jason suggested. I checked the GAMESS-US and found it could calculate
> the Hessian matrix and perform ESP charge calculations. I am wondering
> whether you can get the code? It is free online, here is the web address:
> http://www.msg.ameslab.gov/gamess/download.html.
>
> Best,
> Pengfei
>
> 2015-05-29 15:31 GMT-04:00 Pengfei Li <ambermailpengfei.gmail.com>:
>
> > 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
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >
> >
> > --
> > Pengfei Li
> > Ph.D. Candidate
> > Merz Research Group
> > Department of Chemistry
> > Michigan State University
> >
>
>
>
> --
> Pengfei Li
> Ph.D. Candidate
> Merz Research Group
> Department of Chemistry
> Michigan State University
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Jun 02 2015 - 23:30:02 PDT
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