2019-04-17 00:32:47 +08:00
|
|
|
The input script in.lammps simulates bulk water using the 2015 E3B potential.
|
2019-04-26 07:02:35 +08:00
|
|
|
|
2019-05-08 22:05:09 +08:00
|
|
|
This script also demonstrates the use of compute pair to calculate the
|
2019-04-17 00:32:47 +08:00
|
|
|
potential energy contribution of the e3b pair style. These potential energy
|
|
|
|
|
contributions can be found in the output file e3b.txt. See the LAMMPS
|
2019-04-26 07:02:35 +08:00
|
|
|
documentation for more details.
|
