ADicksonLab / ml4md-jbLinks
Jupyter book and content for "Machine Learning for Molecular Dynamics" course
☆13Updated 3 years ago
Alternatives and similar repositories for ml4md-jb
Users that are interested in ml4md-jb are comparing it to the libraries listed below
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆23Updated 8 months ago
- Repository for MD methods and analysis from submitted or published work☆18Updated 2 years ago
- Coarse-graining library that implements Force-matching☆11Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆41Updated 2 years ago
- ☆14Updated last year
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Convenience functions for VMD-TCL scripting☆14Updated 3 weeks ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 4 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆22Updated 5 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- A Python library for constructing polymer topologies and coordinates☆12Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated 2 weeks ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 2 weeks ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago