Skip to content

Commit

Permalink
Fixes to MCMC description in README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
andrrizzi authored Feb 15, 2017
1 parent f421b45 commit d3fcdd8
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -22,12 +22,12 @@ This repository contains a number of additional integrators for OpenMM in `openm

The `openmmtools.testsystems` module contains a large suite of test systems---including many with simple exactly-computable properties---that can be used to test molecular simulation algorithms

## Monte Carlo moves
## Markov chain Monte Carlo proposal schemes and move compositions
An implementation of an `MCMCMove` encodes how to propagate an OpenMM `System` to generate a new sample. Different `MCMCMove`s can be combined for more advanced schemes.
- `LangevinDynamicsMove`: Langevin dynamics segment as a (pseudo) Monte Carlo move.
- `LangevinDynamicsMove`: Langevin dynamics segment as a (pseudo) Monte Carlo move (WARNING: Does not preserve the true target distribution.).
- `HMCMove`: Assigns velocities from the Maxwell-Boltzmann distribution and propagate through velocity Verlet steps.
- `GHMCMove`: Generalized hybrid Monte Carlo Markov chain Monte Carlo.
- `MonteCarloBarostatMove`: Attempts to update the box volume using Monte Carlo updates.
- `MonteCarloBarostatMove`: Attempts to update the box volume using Metropolis-Hastings Monte Carlo updates.
- `SequenceMove`: Combine multiple `MCMCMove`s to apply in sequence at each iteration.
- `WeightedMove`: At each iteration, select one `MCMCMove`s to apply from a set with given probability.

Expand Down

0 comments on commit d3fcdd8

Please sign in to comment.