hockyg / chem-ga-2600
Notebooks for NYU Statistical Mechanics
☆19Updated last year
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
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆21Updated 2 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆16Updated 7 months ago
- ☆11Updated 11 months ago
- ☆15Updated 3 years ago
- ☆12Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated last year
- Collective variables by artificial neural networks☆9Updated 3 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆15Updated last year
- Spectral Gap Optimization of Parameters☆17Updated 5 years ago
- Encoding of transition probabilities with undirected graphical models☆9Updated 6 years ago
- ☆25Updated last year
- The MDAnalysis Toolkits Registry☆17Updated last week
- Analyse Rotational Diffusion Tensor from MD Simulations☆18Updated 6 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months 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
- Convenience functions for VMD-TCL scripting☆14Updated 5 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- MDAnalysis tool to calculate membrane curvature.☆32Updated 8 months ago
- Useful Collective Variables for OpenMM☆13Updated last year
- Lab policies, training, style guides, etc.☆35Updated last year
- ☆35Updated 8 months ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆12Updated 3 years ago