Pair-coefficients in ag nanoaprticle - water system??

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1

Dear all,
I am a amateur in molecular dynamics simulation. I am simulating a system a silver nanoparticle surrounded by water molcules to study the lj interaction between them. I want to use SPC/E model for water molecules. While using pair style command, i found that for the coefficients have been for lj/class style while spc/e model can be used with lj/cut/coul command. So how can I give coefficients for each pair of atoms…mainly for Ag-O and Ag-H pair. I am trying to use pair style hybrid overlay
command. Please help.

Shashank

2

If you give each atom a unique type (Ag, H, O), then

the pair hybrid command allows you to specify

a potential and coeffs for each type pair via

the pair coeff command. See its doc page.

Steve

3

Thanks Steve

I have done that. The problem is that for interaction between two Ag atoms I am using pair style lj/class2 ( it uses 9-6 lj interaction)but for interaction between atoms of water I.e. H and O I am using pair style lj/cut/coul/long(it uses 12-6 lj interaction). So what will be the pair coefficients for interaction between Ag and H/O as there is difference in the formula of lj potential energy in these two different pair styles?

Shashank

4

The definition of your model is up to you. The pair_coeff command

used with pair_hybrid allows you to set the nanoparticle/solvent

interactions to whatever you wish.

Steve