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Re: [lammps-users] some questions about "pair style gay-berne"
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Re: [lammps-users] some questions about "pair style gay-berne"


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Mon, 7 May 2018 08:41:38 -0400

The mixing rule for Gay-Berne is explained here:
http://lammps.sandia.gov/doc/pair_gayberne.html
and in the papers cited therein.

Giacomo

On Mon, May 7, 2018 at 1:47 AM, htc <619771202@...12...1204...> wrote:
for this command ,i just have to set "epsilon i_a,b,c" for each type  and can set them to zero when i!=j .But for "epsilon " and "sigma" , i still have to assign their value for each pair of atom style right?
For i=j , i specify "epsilon" and "sigma"value . Should i do the same thing when i!=j?
If i use the command "pair modify mix airthemic", what will happen for type i!=j about the value "epsilon" and "sigma" i just set?
Which one have the top priority?

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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD