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

From: "htc" <619771202@...1204...>
Date: Mon, 7 May 2018 21:28:00 +0800

 i read it for many times and i know that the default rule is geometric. Actually ,i am confuse about this : for type i j  and   i!=j    the pair_coeff sigma??if i specify its value like D. Do lammps use the value D
or use the value which caculated by mixing rule(if the two values are different)? It says default rule is geometric.Does it means whatever the "pair_coeff sigma" is you specify for type i!=j,the lammps will caculate it again by "geometric" and use it even though you do not use pair_modify?


The mixing rule for Gay-Berne is explained here:
and in the papers cited therein.


On Mon, May 7, 2018 at 1:47 AM, htc <619771202@...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