implicit-solvation

Here are 3 public repositories matching this topic...

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

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 Sep 30, 2026
Fortran

grimme-lab / flexisol

Star

Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible molecules.

benchmark implicit solvation conformers tautomers implicit-solvation solvation-model

Updated Apr 2, 2026
Python

cclddk / VASPsol-Patch-File

Star

Bilingual open-source VASPsol patch files for VASP 5.4.4 and 6.3.2, including VTST variants.

dft fortran vasp patch vtst implicit-solvation vaspsol vaspsol-plus-plus

Updated Sep 9, 2026
Fortran

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