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


From: Jiamin Wang <wangjiamin123@...24...>
Date: Sat, 17 Jun 2017 13:23:17 -0400

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!

[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