lammps

History

Axel Kohlmeyer 02e287bf51 convert pair styles dpd to exp6		2020-02-24 15:41:16 -05:00
..
README	convert pair styles dpd to exp6	2020-02-24 15:41:16 -05:00
e3b_box.data	convert pair styles dpd to exp6	2020-02-24 15:41:16 -05:00
in.e3b-tip4p2005	convert pair styles dpd to exp6	2020-02-24 15:41:16 -05:00
log.29Mar2019.e3b-tip4p2005.g++.1	convert pair styles dpd to exp6	2020-02-24 15:41:16 -05:00
log.29Mar2019.e3b-tip4p2005.g++.4	convert pair styles dpd to exp6	2020-02-24 15:41:16 -05:00

README

The input script in.lammps simulates bulk water using the 2015 E3B potential.

This script also demonstrates the use of compute pair to calculate the
potential energy contribution of the e3b pair style. These potential energy
contributions can be found in the output file e3b.txt. See the LAMMPS
documentation for more details.