lukaswittmann/moist

The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOSTSHYP) and statistical (RISM) solvation models in modern Fortran with C and Python APIs

语言：Fortran · GitHub 星标：27 · Fork：1

话题：cavity · computational-chemistry · continuum-solvation · fortran · implicit-solvation · molecular-ornstein-zernike · molecular-surface · moz

在 GitHub 上查看原仓库