Isra3l / ligpargenLinks
☆69Updated 6 months ago
Alternatives and similar repositories for ligpargen
Users that are interested in ligpargen are comparing it to the libraries listed below
Sorting:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Gromacs to Lammps simulation converter☆80Updated last year
- Martini 3 small-molecule database☆62Updated 10 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 weeks ago
- AI-enhanced computational chemistry☆95Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Dual Nose-Hoover thermostat with extended Lagrangian integration for drude polarizable MD in OpenMM☆9Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆114Updated 3 weeks ago
- a python package for the interfacial analysis of molecular simulations☆88Updated 3 weeks ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆120Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- ☆41Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- VMD plugin for manipulating topology information☆37Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago