期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 17, 期 3, 页码 -出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633618400023
关键词
Hybrid Monte Carlo; free energy; nucleation
资金
- Welch Foundation [E-1882]
We describe a strategy for performing canonical and isothermal-isobaric ensemble hybrid Monte Carlo (HMC) simulations with the widely-used Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics (MD) software package. The overall workflow for the HMC simulations is handled using an external Python driver script, which invokes LAMMPS' library interface to perform numerically intensive tasks such as MD integration. We document several rigorous consistency checks that have been used to validate our HMC implementation. We also demonstrate that our approach can be readily extended to implement biased HMC sampling schemes for computing free energies. Codes and input files from the documented examples are available on the web.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据