From owner-chemistry@ccl.net Fri Jun 17 10:42:00 2016 From: "Ol Ga o.gaeurisco.]|[.gmail.com" To: CCL Subject: CCL: Program with ReaxFF force field: any suggestion? Message-Id: <-52244-160617101710-11630-oZxhrTzQV+8BE9HOYcjBnw]|[server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 17 Jun 2016 10:17:09 -0400 Sent to CCL by: "Ol Ga" [o.gaeurisco+*+gmail.com] Hello Dear CCL Members, I would like to ask you to consider my request. I would like to ask you to suggest me a software with the ReaxFF force field (preferaly, free for academics) implementation. It would be especially helpful if a set of parameters for Pt, S, C, H, O atoms is available, too. Please, reply. Sincerely, Ol. Ga. From owner-chemistry@ccl.net Fri Jun 17 12:55:01 2016 From: "Marcos Verissimo Alves marcos_verissimo _ id.uff.br" To: CCL Subject: CCL: Program with ReaxFF force field: any suggestion? Message-Id: <-52245-160617125228-523-WD0jZwY/6s5Fx0ZPoiEPeg+/-server.ccl.net> X-Original-From: Marcos Verissimo Alves Content-Type: multipart/alternative; boundary=001a1146cb90af5b7705357c2dc8 Date: Fri, 17 Jun 2016 13:52:22 -0300 MIME-Version: 1.0 Sent to CCL by: Marcos Verissimo Alves [marcos_verissimo{}id.uff.br] --001a1146cb90af5b7705357c2dc8 Content-Type: text/plain; charset=UTF-8 Lammps or Gulp. Best regards, Marcos Em 17 de jun de 2016 12:42 PM, "Ol Ga o.gaeurisco.(0).gmail.com" < owner-chemistry(0)ccl.net> escreveu: > > Sent to CCL by: "Ol Ga" [o.gaeurisco+*+gmail.com] > Hello Dear CCL Members, > > I would like to ask you to consider my request. > > I would like to ask you to suggest me a software with the ReaxFF force > field (preferaly, free for academics) implementation. It would be > especially helpful if a set of parameters for Pt, S, C, H, O atoms is > available, too. > > Please, reply. > > Sincerely, Ol. Ga.> > > --001a1146cb90af5b7705357c2dc8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Lammps or Gulp.

Best regards,

Marcos

Em 17 de jun de 2016 12:42 PM, "Ol Ga o.gae= urisco.(0).gmail.com" <owner-chemistry(0)ccl.net> escreveu:

Sent to CCL by: "Ol=C2=A0 Ga" [o.gaeurisco+*+gmail.com]
Hello Dear CCL Members,

I would like to ask you to consider my request.

I would like to ask you to suggest me a software with the ReaxFF force fiel= d (preferaly, free for academics) implementation. It would be especially he= lpful if a set of parameters for Pt, S, C, H, O atoms is available, too.
Please, reply.

Sincerely, Ol. Ga.



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--001a1146cb90af5b7705357c2dc8-- From owner-chemistry@ccl.net Fri Jun 17 13:30:01 2016 From: "Jim Kress jimkress35%a%gmail.com" To: CCL Subject: CCL: Program with ReaxFF force field: any suggestion? Message-Id: <-52246-160617131717-9490-AmulWqpoqxKsadYQ9fh9+A^-^server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Jun 2016 13:17:07 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35]![gmail.com] ADF has an excellent implementation of REAXFF and a variety of force fields that contain Pt, S, C, H, O. They offer a free trial. https://www.scm.com/product/reaxff/ LAMMPS also has REAXFF capabilities through its reax/c module. http://lammps.sandia.gov/ Jim -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com]^[ccl.net [mailto:owner-chemistry+jimkress35==gmail.com]^[ccl.net] On Behalf Of Ol Ga o.gaeurisco.]^[.gmail.com Sent: Friday, June 17, 2016 10:17 AM To: Kress, Jim Subject: CCL: Program with ReaxFF force field: any suggestion? Sent to CCL by: "Ol Ga" [o.gaeurisco+*+gmail.com] Hello Dear CCL Members, I would like to ask you to consider my request. I would like to ask you to suggest me a software with the ReaxFF force field (preferaly, free for academics) implementation. It would be especially helpful if a set of parameters for Pt, S, C, H, O atoms is available, too. Please, reply. Sincerely, Ol. Ga.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt