[lammps-users] FW: Dipoles and water models

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1

Hi

I'm looking to perform simulations with point dipoles (which I know are included in LAMMPS), pinned in orientation w.r.t to the rest of the molecules. I have not see anyway to pin the molecules from the manual in this way, can I do this? Another aspect is the water molecule. Is there provision for soft sticky dipole type waters? (SSD's). These don't look to be included but could they conceivably be included? Would these need to be programmed in?

Thanks

Brett

2

Are your molecules rigid - i.e. are you using fix rigid to
model them? If so, then the point dipole orientation
will rotate with the molecule. If they are not rigid,
then what does it mean for the dipole orientation
to stay fixed with respect to the molecule?

Re: SSD model - this is not currently in LAMMPS,
but I recall looking at it at one time - someone could
implement it and it should work fine in LAMMPS.

Steve