Exclude 1-2 and 1-3 bonded atoms to interact via Coulomb/Buckingham

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1

To whom it may concern,

I am running a simulation using:

pair style buck/coul

bond style morse

and

angle style charmm

What I need is to exclude buckingham and coulombic interactions for 1-2 and 1-3 bonded atoms. Now if I use the special_bonds charmm command I think that the coulombic interactions would be subtracted, but since its a buckingham and not a lennard-jones what would happen to this part?

Also is it possible to somehow exclude only the 1-2 and 1-3, thus make the 1-4 coeffioceint = 1.0 in this command? Maybe if I use the angle yes command, since I do not have an dihedrals specified those would be excluded automatically?

Awaiting your clarification and Thank you

Reuben

2

The special_bonds command doesn't care what pair
style you are using.

Steve

3

The special_bonds command doesn't care what pair
style you are using.

however, it *is* an error to use "special_bonds charmm" when
you don't use dihedral_style charmm. it looks like you simply
need to use: special_bonds lj/coul 0.0 0.0 0.0 1.0

axel.

4

Thank you both for your reply. Didn’t comprehend well the manual, thought that the special_bonds command worked only on those potentials listed.

Thank you again.

Reuben