Question regarding TIP4P water without long-range interactions

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1

Hello,

I’m trying to simulate TIP4P water without long-range Coulomb interactions. In the archive ( http://lammps.sandia.gov/threads/msg14816.html ), you mentioned that this can be done by placing the charge on the oxygen atom and then shifting it to the M position. As a beginner of LAMMPS, I can’t figure out how this can be carried out in practice. Can you give me some examples, or just tell me where to look at in the manual?

Best regards,
Woo Jong Cho

2

See section 6.8 of the manual. TIP4P always uses the 4th
site at the M position. The only difference in long-range vs
cutoff are the params. However, you would also
need to code up a pair_style lj/cut/coul/cut/tip4p that discards
the long-range adjustment to the short-range interactions.
This should be simple to do, but no one has done it yet.

Steve