[lammps-users] TIP4P/2005 implementation in LAMMPS

LAMMPS LAMMPS Mailing List Mirror
1

Hi.

Does anyone have experience implementing TIP4P/2005 water model in LAMMPS using PPPM for long range forces?

The related paper is:

J. L.F. Abascal, C. Vega, J. Chem. Phys., 123, 234505, (2005)

Thanks.

Dan

2

There is a tip4p pair style and a pppm/tip4p in the current LAMMPS.
If its not the TIP4P variant you want, then you'd need to edit both
of those files.

Steve