wesbarnett / MolecularDynamics.jl
Julia utilities for reading in and analyzing Gromacs simulation results
☆15Updated 3 years ago
Related projects: ⓘ
- The future of Packmol☆21Updated 2 weeks ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 7 years ago
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Updated 2 weeks ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆20Updated last week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 2 years ago
- Molecular kaleidoscope☆15Updated 6 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆18Updated 5 months ago
- An example of how to write a plugin for OpenMM☆29Updated 7 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- Main code repository for FATSLiM☆21Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 4 years ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Dihedral scanner with wavefront propagation☆31Updated 5 months ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆11Updated 3 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆30Updated last month
- Tools for ThermoML parsing☆19Updated 2 years ago
- Physical validation of molecular simulations☆55Updated 2 months ago
- MDAnalysis wrapper around Packmol☆25Updated last year
- Symbiotic computational chemistry; Public repository.☆20Updated 6 years ago
- A python module for manipulating cartesian and internal coordinates.☆71Updated 4 months ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated 6 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆16Updated 3 months ago
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆20Updated last month
- MolMod is a collection of molecular modelling tools for python.☆55Updated 6 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆54Updated last week
- A library that enables code interoperability via the MolSSI Driver Interface.☆32Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Quantum Refinement Module☆18Updated this week