ATB-UQ / umbrella_integrationLinks
Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
☆16Updated 7 years ago
Alternatives and similar repositories for umbrella_integration
Users that are interested in umbrella_integration are comparing it to the libraries listed below
Sorting:
- code for single-ended and double-ended molecular GSM☆65Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆128Updated 6 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆23Updated 6 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated 2 weeks ago
- Gromacs Topology Files for common Ionic Liquids☆24Updated 2 weeks ago
- Gromacs to Lammps simulation converter☆90Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- ☆80Updated last year
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- Light-weight tight-binding framework☆184Updated last month
- Molecular structure optimizer☆130Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- ORCA Python Interface☆118Updated last week
- VMD plugin for manipulating topology information☆41Updated 8 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- ☆62Updated 7 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- eChem: Jupyter book on theoretical chemistry☆111Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Updated last week
- MLP training for molecular systems☆56Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year