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Re: [lammps-users] reaxff
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Re: [lammps-users] reaxff


From: "James Kress" <jimkress_58@...5633...>
Date: Wed, 14 Jun 2017 11:58:38 -0400

They are in the appendix of the paper you cite.

 

Jim Kress

 

 

From: Alexandra Davila [mailto:davila@...6924...]
Sent: Wednesday, June 14, 2017 10:19 AM
To: lammps-users@lists.sourceforge.net
Subject: [lammps-users] reaxff

 

Hi lammps-user,

does anybody know where i can find the reaxff  CuCl-H2O.ff: (Cu/Cl/H/O)

O.Rahaman, A.C.T. van Duin, V.S. Bryantsev, J.E. Mueller, S.D. Solares, W.A. Goddard III, and D.J. Doren Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride J. Phys. Chem. A 114 (2010), 3556-3568

Is it possible to download ?

thanks,

-- 
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel