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 ...
ProfM's user avatar
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9 votes
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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 ...
stafusa's user avatar
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8 votes
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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 ...
I have no free time anymore's user avatar
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 ...
WaterMolecule's user avatar
8 votes

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 ...
Tyberius's user avatar
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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 ...
B. Kelly's user avatar
  • 4,366
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 ...
Andrey Poletayev's user avatar

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