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, title={Multi-timestep Integrator for the Modified Andersen Barostat}, volume={68}, ISSN={1875-3892}, url={http://dx.doi.org/10.1016/j.phpro.2015.07.101}, DOI={10.1016/j.phpro.2015.07.101}, journal={Physics Procedia}, publisher={Elsevier BV}, author={Bereau, Tristan}, year={2015}, pages={7–15} }
