Re: [AMBER] Arsenic force field parametrization

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Mon, 1 Jun 2015 18:56:59 -0400

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
Received on Mon Jun 01 2015 - 16:00:03 PDT
Custom Search