arXiv subjects

M. A. J. Chaplain

Publications and source records attributed to M. A. J. Chaplain.

2 recordsLinked to original sources

arXiv2011

Thermostats for "slow" configurational modes

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluchowski dynamics in the method of stochastic differential equations.

physics.comp-ph↗

arXiv2011

Notes on configurational thermostat schemes

We have linked together two contributions in the development of configurational thermostats, the BT thermostat and the SDC scheme. We have shown that recently proposed configurational thermostats are generalized and enriched in both understanding and content by the SDC scheme. We have presented the stochastic counterpart to the configurational thermostat.

physics.comp-ph↗