Section: New Results

Adaptively Restrained Particle Simulations for Isobaric-Isothermal Ensemble

Participants : Zofia Trstanova, Stephane Redon.

We continued working on the Adaptively Restrained Particles Simulations (ARPS) approach that was proposed by Svetlana Artemova and Stephane Redon [11] and that was designed to speed up the particles simulations by switching on and off the degrees of freedom based on the kinetic energy of the particle.

It has been shown, for the NVE and the NVT ensemble, that this method has many advantages [11] . We want to extend ARPS for the isobaric-isothermal ensemble (NPT) since this ensemble is very often used in particle simulations, because many chemical reactions happen under constant pressure. An adaptive method for this ensemble with advantages of ARPS might be very useful in many scientific domains (physics, biology, chemistry).

We combined the ARPS method with an existing method that describes the NPT ensemble. We already obtained very promising analytical and numerical results that support the main characteristically advantages of ARPS shown by Svetlana Artemova and Stephane Redon. For instance, Figure 4 shows preservation of the radial distribution function.