lammps

History

Steven Strong da75fc3eaa incorporate compute_pe_e3b into compute_pair		2019-05-08 09:05:09 -05:00
..
README	incorporate compute_pe_e3b into compute_pair	2019-05-08 09:05:09 -05:00
e3b_box.data	simplify example and skip the system generation step, so it gives consistent results in serial and parallel	2019-04-25 19:02:35 -04:00
in.e3b-tip4p2005	incorporate compute_pe_e3b into compute_pair	2019-05-08 09:05:09 -05:00
log.29Mar2019.e3b-tip4p2005.g++.1	simplify example and skip the system generation step, so it gives consistent results in serial and parallel	2019-04-25 19:02:35 -04:00
log.29Mar2019.e3b-tip4p2005.g++.4	simplify example and skip the system generation step, so it gives consistent results in serial and parallel	2019-04-25 19:02:35 -04:00

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.