LAMMPS Simulation Data of Alchemical Processes
收藏NIST Chemistry WebBook2024-12-30 更新2026-03-14 收录
下载链接：
https://data.nist.gov/od/id/mds2-3637
下载链接
链接失效反馈官方服务：
资源简介：
This data includes a four alchemical processes with data files generated with the python package: generate_alchemical_lammps (DOI from MIDAS) and the resulting output to be used for the calculation of free energies using Multi-state Bennett Acceptance Ratio (MBAR), BAR, or Thermodynamic Integration (TI). These input files are only applicable for LAMMPS versions after April 2024. The four cases can be separated into two systems, benzene solvated in water, and a Lennard-Jones (LJ) dimer in solvent. These four cases are:
