[lammps-users] FW: Dipoles and water models

Dear Steve

I'm not an actual user (as yet), I'm getting familar with LAMMPS and beginning to use it now. The idea is to affix a point dipole to a molecule in a bead-spring type model but with the orientation of the dipole moment pinned to say a bond vector in the molecule. Will you guys implement the SSD or is this something we could do ourselves? Do you think it would be difficult to do?



Re: dipole constraint, you would have to implement this with
a fix, that would find the bond vector, and adjust the dipole

Re: SSD - we have no immediate plans to implement it,
so you or someone else would have to. I believe it would be a pair
style in LAMMPS lingo, and there are lots of examples in
the code you could use as starting points. And if you successfully
create it, we'd be happy to include it in the distribution.