Replies: 1 comment
-
The functional form is whatever OpenMM happens to use, which I believe is documented here: http://docs.openmm.org/latest/userguide/theory/02_standard_forces.html?highlight=switching%20function#lennard-jones-interaction The last time I looked into this, it wasn't obvious how to implement this in LAMMPS: Happy to take a PR that implements this in LAMMPS |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
I am considering simulating a large number of polymer systems in LAMMPS with OpenFF. The OpenFF/SMIRNOFF documentation discusses pair switching, but I cannot find the functional form of said switch, only that it is by default applied from 8 to 9 angstroms. LAMMPS has a variety of options for pair switching options and documentation on their functional forms, so I expect an appropriate switch exists in LAMMPS.
For example, here is documentation on the function forms of a subset of LAMMPS switches:
https://docs.lammps.org/Howto_bioFF.html
Beta Was this translation helpful? Give feedback.
All reactions