| Full text | |
| Author(s): |
Coluci, V. R.
;
Dantas, S. O.
;
Tewary, V. K.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | PHYSICAL REVIEW E; v. 97, n. 5, p. 11-pg., 2018-05-29. |
| Abstract | |
The need of small integration time steps (similar to 1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations. (AU) | |
| FAPESP's process: | 10/50646-6 - High performance computing applied in interdisciplinary problems |
| Grantee: | Vitor Rafael Coluci |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 16/01736-9 - Computational modeling of rupture mechanisms of graphene oxide |
| Grantee: | Vitor Rafael Coluci |
| Support Opportunities: | Regular Research Grants |