14
votes
Accepted
Classical Monte Carlo vs. Molecular Dynamics
One important difference between Monte Carlo (MC) and Molecular Dynamics (MD) sampling is that to generate the correct distribution, samples in MC need not follow a physically allowed process, all ...
- 10.9k
9
votes
Accepted
What is the definition of ergodicity in Monte Carlo?
Your definition is alright, and a citable reference is Landau and Binder's A Guide to Monte Carlo Simulations in Statistical Physics which says (Sec. 2.1.3):
The principle of ergodicity states that ...
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8
votes
Accepted
For ergodicity, what is the significance of the R value and slope?
Short introduction to ergodicity
Ergodicity is when the time-average equals the ensemble-average.
A process is ergodic if the time-average "converges in the square mean" to the ensemble ...
- 33.1k
8
votes
Methods to handle non-ergodic systems with Molecular Dynamics
Replica Exchange
Methods like temperature replica exchange and Hamiltonian replica exchange can help to sample phase space more uniformly. For temperature replica exchange, we have the base ...
- 1,901
8
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Methods to handle non-ergodic systems with Molecular Dynamics
Metadynamics
One way to make your dynamics explore more of phase space is to force it out of regions it has already explored. Metadynamics does this by intermittently adding bias potentials (typically ...
- 15k
8
votes
Classical Monte Carlo vs. Molecular Dynamics
The main advantage that MD has is that alot more people have worked on algorithm efficiency. The state of the art codes for MD are really state of the art. Monte Carlo algorithms are fairly primitive ...
- 4,306
6
votes
Scripts to calculate ionic diffusivity
Short Version
The differences have to do with possible discrepancies in the order of operations when computing MSD's, or with lengths of trajectories in different studies.
For software packages, in ...
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