Polarisation and Simulation (Molecular Dynamics)

This is the beta version of the POLARIS(MD) website that is still under construction.


POLARIS(MD) is a molecular dynamics code developed at the Commissariat à l’Energie Atomique (CEA, France) which supports polarizable force fields (based on the point induced dipole approach), the TCPE class of short range many body potential energy functions, and a polarizable coarse grained approach can be oupled to standard or polarizable molecular force fields. It is supported by the Exascale Computing Research Laboratory (ECR).

Main Features

Bulk phase simulations can be performed in the NVE, NVT and NPT ensembles, while gas phase clusters (droplets) can be simulated in the NVE and NVT ensemble. Standard Nose-Hoover thermostat and barostat are implemented, as well as the Generalized Gaussian Moment Thermostat (GGMT) scheme and as well as a Langevin thermostat developed at the CERMICS Laboratory (and using a standard splitting scheme, see Eq. (2.50) of 'Free energy computations: A mathematical perspective' (Lelievre et al. 2010). Standard Ewald and Particle Mesh Ewald summation schemes devoted to induced dipole moment-based force field are available as well as a Fast Multipole Moment (FMM) scheme to model free boundary molecular system. RATTLE constraints to constrain bond and covalent angles are also available.

Most of the POLARIS(MD) code have been vectorized and all the routines are multi-threaded (according to the OPENMP 4.0 standard). An MPI scheme to perform multiple independent simulations (e.g., to compute free energy or potential of mean force based on the Umbrella Sampling approach) is available. For large systems, a specific domain-based MPI scheme for our Fast Multipole Method has been introduced to perform massively parallel computations when using our coarse grained solvent approach in conjunction with a polarizable force field.

For a more detailed discussion of the methods used by POLARIS(MD), please see the Theory section of this website.

Recent News

10, March. 2019
Website updated.