[lammps-users] subtracting coulombic interactions

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1

Hi,

In a solution, I would like to subtract the coulombic interaction within water molecules, while I keep the coulombic interactions between different molecules. The potential for all the O-H O-O H-H is a LJ+long range coulomb and the internal is an harmoni OH and angular HOH. In other words, I want to remove the LJ within the water molecules. is it possible?

Thanks

2

Hi,

In a solution, I would like to subtract the coulombic interaction within water molecules, while I keep the coulombic interactions between different molecules. The potential for all the O-H O-O H-H is a LJ+long range coulomb and the internal is an harmoni OH and angular HOH. In other words, I want to remove the LJ within the water molecules. is it possible?

your are contradicting yourself.

what do you want to remove: coulomb or LJ?

axel.

3

If you want to remove both (i.e. all pair interactions
within the water molecules) then the neigh_modify
exclude molecule command should do it.

Steve