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[lammps-users] About reaxff force field with no chemical reaction
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[lammps-users] About reaxff force field with no chemical reaction


From: "284237308@...1204..." <284237308@...1204...>
Date: Wed, 8 Nov 2017 16:00:57 +0800

Hello guys,
        I have a system which consists of small gases such as hydrogen, carbon monoxide, carbon dioxide and water.  For water, I used TIP4P/2005 model. For gases, fortunately, I found that there is a potential named ffield.reax.cho in the potentials folder. 
        Since I haven't use reaxff before, and my system doesn't require chemical reaction because I just want to investigate the diffusion of this system. 
        My question is that can I use pair_style reax/c to define the interactions between these gases with ffield.reax.cho potential and use fix nvt, nve to integrate velocity and position rather than fix qeq/reax? 
        If I can, then how can I define the interactions between gases and water? If I use lj/cut/coul/long, how can I get the epsilon and sigma for L-J parameters because there is no epsilon and sigma in ffield.reax.cho?
        Thanks a lot for help.


赵骁
西安交通大学
动力工程多相流国家重点实验室