A simple time coarse graining method for molecular dynamics simulations of liquids
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866914049405485056 |
|---|---|
| author | Martin, Maxime Pereon, Levi Truong, Quoc Tuan Teboul, Victor |
| author_facet | Martin, Maxime Pereon, Levi Truong, Quoc Tuan Teboul, Victor |
| contents | Considering molecular dynamic simulations as a stochastic method, we investigate the possibility of time coarse graining the simulations. Similarly to Boltzmann inversion method in spatial coarse graining, which begins with a free energy called potential of mean force, we test the effect of a generalized potential of mean force that uses the distinct part of the Van Hove correlation function with a characteristic time different from zero. We show that the method is approximately equivalent to replace the hard core of the original potential by a smooth harmonic function. We then compare the results of simulations using the modified potential and the original one. Results show that this simple modification of the potential, namely replacing the short range wall with a smooth quadratic law, leads to a shift in the time step resulting in the same dynamics than the original potential function but with a much larger time step. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_16785 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A simple time coarse graining method for molecular dynamics simulations of liquids Martin, Maxime Pereon, Levi Truong, Quoc Tuan Teboul, Victor Soft Condensed Matter Statistical Mechanics Considering molecular dynamic simulations as a stochastic method, we investigate the possibility of time coarse graining the simulations. Similarly to Boltzmann inversion method in spatial coarse graining, which begins with a free energy called potential of mean force, we test the effect of a generalized potential of mean force that uses the distinct part of the Van Hove correlation function with a characteristic time different from zero. We show that the method is approximately equivalent to replace the hard core of the original potential by a smooth harmonic function. We then compare the results of simulations using the modified potential and the original one. Results show that this simple modification of the potential, namely replacing the short range wall with a smooth quadratic law, leads to a shift in the time step resulting in the same dynamics than the original potential function but with a much larger time step. |
| title | A simple time coarse graining method for molecular dynamics simulations of liquids |
| topic | Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2509.16785 |