Skip to content

Conversation

@drjbarker
Copy link
Member

This branch uses an LLG solver (rather than Monte Carlo) for metadynamics.

  • Uses RK4 solver
  • Metadynamics field is only used in the damping torque (see lab book 220003)

@drjbarker drjbarker added the enhancement New feature or request label Jan 10, 2022
@drjbarker drjbarker self-assigned this Jan 10, 2022
We now open the metadynamics potential file in the solver class so we can append rather than overwrite.

We also calculate the tempering scaling factor and output the free energy so that this scaling doesn't need to be done as a post process (which requires knowing the temperature and temperaring bias temperature).
# Conflicts:
#	cmake/Sources.cmake
#	src/jams/metadynamics/collective_variable_factory.cc
#	src/jams/metadynamics/metadynamics_potential.cc
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

enhancement New feature or request

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants