Faizi, F;
Buigues, PJ;
Deligiannidis, G;
Rosta, E;
(2020)
Simulated tempering with irreversible Gibbs sampling techniques.
The Journal of Chemical Physics
, 153
(21)
, Article 214111. 10.1063/5.0025775.
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Abstract
We present here two novel algorithms for simulated tempering simulations, which break the detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we present here are based on Gibbs sampling and concern breaking DBC at the update scheme of the temperature swaps. We utilize three systems as a test bed for our methods: a Markov chain Monte Carlo simulation on a simple system described by a one-dimensional double well potential, the Ising model, and molecular dynamics simulations on alanine pentapeptide (ALA5). The relaxation times of inverse temperature, magnetic susceptibility, and energy density for the Ising model indicate clear gains in sampling efficiency over conventional Gibbs sampling techniques with DBC and also over the conventionally used simulated tempering with the Metropolis–Hastings (MH) scheme. Simulations on ALA5 with a large number of temperatures indicate distinct gains in mixing times for inverse temperature and consequently the energy of the system compared to conventional MH. With no additional computational overhead, our methods were found to be more efficient alternatives to the conventionally used simulated tempering methods with DBC. Our algorithms should be particularly advantageous in simulations of large systems with many temperature ladders, as our algorithms showed a more favorable constant scaling in Ising spin systems as compared with both reversible and irreversible MH algorithms. In future applications, our irreversible methods can also be easily tailored to utilize a given dynamical variable other than temperature to flatten rugged free energy landscapes.
| Type: | Article |
|---|---|
| Title: | Simulated tempering with irreversible Gibbs sampling techniques |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0025775 |
| Publisher version: | https://doi.org/10.1063/5.0025775 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10117031 |
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