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Re: [lammps-users] simulate Pt interact with H2O
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Re: [lammps-users] simulate Pt interact with H2O


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 17 Jun 2017 20:53:00 -0400



On Sat, Jun 17, 2017 at 1:23 PM, Jiamin Wang <wangjiamin123@...24...> wrote:
Dear all,

I want to simulate Pt interaction with water molecules using the following equation:Inline image 1
in which 
Inline image 1[1]

The parameters for Pt-H and Pt-O interaction shown in the following table:
Inline image 4

I only found Morse potential in Lammps have the similar format, does anybody know how to fit this long equation into lammps? Many Thanks!

http://lammps.sandia.gov/doc/Section_modify.html
 

[1] Pinto, Leandro M. C., Paola Quaino, Mauricio D. Arce, Elizabeth Santos, and Wolfgang Schmickler.  ChemPhysChem 15, no. 10 (July 21, 2014): 2003–9. doi:10.1002/cphc.201400051.

Jiamin

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.