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lukaswittmann / moist

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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

python fortran openmp cavity computational-chemistry scientific-computing quantum-chemistry pcm solvation moz molecular-surface rism implicit-solvation solvation-model solvation-free-energy reference-interaction-site-model continuum-solvation polarizable-continuum-model molecular-ornstein-zernike
  • Updated Oct 29, 2026
  • Fortran

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