A symplectic integrator for molecular dynamics on a hypersphere
We present a reversible and symplectic algorithm called ROLL, for integrating the equations of motion in molecular dynamics simulations of simple fluids on a hypersphere Sd of arbitrary dimension d. It is derived in the framework of geometric algebra and shown to be mathematically equivalent to algo...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2020-05-01
|
| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.23.23603 |
| Summary: | We present a reversible and symplectic algorithm called ROLL, for integrating the equations of motion in molecular dynamics simulations of simple fluids on a hypersphere Sd of arbitrary dimension d. It is derived in the framework of geometric algebra and shown to be mathematically equivalent to algorithm RATTLE. An application to molecular dynamics simulation of the one component plasma is briefly discussed. |
|---|---|
| ISSN: | 1607-324X 2224-9079 |