special_bonds for two groups of molecules

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1

Dear all,

Let’s say I have two molecules A and B in my system. I need to turn off coulombic interaction between atoms of molecule A, but keep the coulombic interaction on between atoms of molecule B. Is there any way to achieve this?

I know how to use special_bonds command, but unfortunately it turns interactions off for ALL molecules.

Thank you for your help,

Ali

2

There is also a neigh_modify excluded molecule/intra command,

but that would turn off both LJ and Coulombic interactions

within molecules. Not sure if that is what you want.

If you use pair_modify pair you can set special_bond values

for LJ and Coulombic for sub-styles of a pair hybrid command.

So if you chose distinct atom types for your 2 molecules you

could assign them each sub-style(s) of a pair hybrid command

and control the intra-molecule interactions within each

molecule that way.

Steve