hockyg / chem-ga-2600Links
Notebooks for NYU Statistical Mechanics
☆20Updated 2 years ago
Alternatives and similar repositories for chem-ga-2600
Users that are interested in chem-ga-2600 are comparing it to the libraries listed below
Sorting:
- Get access to our MD data files.☆29Updated last year
- ☆12Updated last year
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆20Updated 10 months ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Repository for MD methods and analysis from submitted or published work☆18Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- A Python library for constructing polymer topologies and coordinates☆12Updated 2 weeks ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Computational Chemistry☆22Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated last year
- Convenience functions for VMD-TCL scripting☆14Updated 3 weeks ago
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆14Updated 3 weeks ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years 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
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated this week
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Main repository for METAGUI3☆20Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago