Wolf and TIP4P

Dear Lammps users,

After reading the online documentation relating to the TIP4P and the /coul/wolf pair styles, I have come to the possibly incorrect conclusion that it is not possible to use Wolf style electrostatics for TIP4P water in Lammps. I came to this conclusion as it appeared to me that the only TIP4P style available is “lj/cut/tip4p/long”, which will intrinsically seek a K-space evaluation of the electrostatics.

If someone could either confirm or correct me on this matter it would be much appreciated.

Many thanks, Jeff.

This is basically correct with respect to the current code. The Wolf style is incompatible with the TIP4P code, although it should be possible in principle to extend the TIP4P to work with the Wolf style. I would note, however, that doing this would be going against the TIP4P parametrization somewhat, which used long-range electrostatics in its characterization. (The Wolf style is an approximation of the long-range electrostatics of Ewald or PPPM, so it might not be nearly so bad.)