The G-JF Thermostat for Accurate Configurational Sampling in Soft-Matter Simulations
| العنوان: | The G-JF Thermostat for Accurate Configurational Sampling in Soft-Matter Simulations |
|---|---|
| المؤلفون: | Niels Grønbech-Jensen, Evyatar Arad, Oded Farago |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Time delay and integration, 010304 chemical physics, Statistical Mechanics (cond-mat.stat-mech), Chemistry, Sampling (statistics), FOS: Physical sciences, General Chemistry, Computational Physics (physics.comp-ph), Condensed Matter - Soft Condensed Matter, 01 natural sciences, Thermostat, Stability (probability), law.invention, Molecular dynamics, law, Integrator, 0103 physical sciences, Range (statistics), Soft Condensed Matter (cond-mat.soft), Statistical physics, 010306 general physics, Langevin dynamics, Physics - Computational Physics, Condensed Matter - Statistical Mechanics |
| الوصف: | We implement the statistically sound G-JF thermostat for Langevin Dynamics simulations into the ESPREesSo molecular package for large-scale simulations of soft matter systems. The implemented integration method is tested against the integrator currently used by the molecular package in simulations of a fluid bilayer membrane. While the latter exhibits deviations in the sampling statistics that increase with the integration time step dt, the former reproduces near-correct configurational statistics for all dt within the stability range of the simulations. We conclude that, with very modest revisions to existing codes, one can significantly improve the performance of statistical sampling using Langevin thermostats. Six pages, seven figures. Accepted for publication in Israel Journal of Chemistry |
| اللغة: | English |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18eed14e8754e40b1dd95660c3118fc7 http://arxiv.org/abs/1602.05321 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....18eed14e8754e40b1dd95660c3118fc7 |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |