markovmodel / PyEMMA_IPythonLinks
PyEMMA Jupyter Notebooks
☆12Updated 4 years ago
Alternatives and similar repositories for PyEMMA_IPython
Users that are interested in PyEMMA_IPython are comparing it to the libraries listed below
Sorting:
- ☆31Updated 3 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated last year
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Force field-inspired molecular representation learning model☆21Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 2 weeks ago
- Graph-based generative model☆25Updated 6 years ago
- A python package for performing GROMACS simulation ensembles☆15Updated 2 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 3 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
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years 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
- ☆19Updated 6 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆14Updated 2 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆43Updated 2 months ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆15Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Winter is coming...☆12Updated 6 years ago
- Quantum mechanical descriptor generation☆54Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- ☆74Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago