ATB-UQ / umbrella_integrationLinks
Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
☆16Updated 6 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:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Gromacs Topology Files for common Ionic Liquids☆22Updated 9 months ago
- code for single-ended and double-ended molecular GSM☆61Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆83Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- A... M... L...☆50Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆97Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Molecular structure optimizer☆124Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- Light-weight tight-binding framework☆156Updated 2 weeks ago
- ☆30Updated 2 years ago
- Force field for ionic liquids☆66Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated last month
- VMD plugin for manipulating topology information☆37Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆57Updated this week
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- ☆71Updated 8 months ago