Multi-timestep Integrator for the Modified Andersen Barostat
An extension of the multiple time-step integration following Kopf et al. (1997) for the Langevin thermostat and modified Ander- sen barostat is described. Proper isothermal and isobaric properties are validated on a Lennard-Jones liquid and a coarse-grained peptide-lipid model. Measurements of the configurational temperature indicate proper canonical sampling, while folding simu- lations of unstructured peptides into transmembrane helices provide a realistic application and suggest the maximum set of time steps usable for that model.
An extension of the multiple time-step integration following Kopf et al. (1997) for the Langevin thermostat and modified Ander- sen barostat is described, and proper isothermal and isobaric properties are validated on a Lennard-Jones liquid and a coarse-grained peptide-lipid model.
@article{Bereau_2015,
doi = {10.1016/j.phpro.2015.07.101},
url = {https://doi.org/10.1016%2Fj.phpro.2015.07.101},
year = 2015,
publisher = {Elsevier {BV}},
volume = {68},
pages = {7--15},
author = {Tristan Bereau},
title = {Multi-timestep Integrator for the Modified Andersen Barostat},
journal = {Physics Procedia}
}