-
Notifications
You must be signed in to change notification settings - Fork 0
kbal/nucleationrate
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
Calculate droplet nucleation rates from a metadynamics-derived free energy surface and transition state theory. LAMMPS and PLUMED inputs are provided to (1) calculate a free energy surface and (2) perform committor analysis on the candidate transition state. These inputs concern both finite size (NVT) and macroscopically relevant (NPT) cases, for a supersaturation of S=8.68. Other cases can be modeled by changing the box dimensions and/or pressure, as explained in the manuscript. A code for calculating the geometric free energy surface, as outlined in J. Chem. Phys. 153, 114118 (2020), is also provided in the codes/ subdir.
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published