ymatsunaga / mdtoolboxLinks
MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories
☆25Updated 5 years ago
Alternatives and similar repositories for mdtoolbox
Users that are interested in mdtoolbox are comparing it to the libraries listed below
Sorting:
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 6 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆18Updated 7 months ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 9 years ago
- Source, test set, and document for Molecular Dynamics software, GENESIS.☆32Updated 3 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆35Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 8 months ago
- Dihedral scanner with wavefront propagation☆34Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A library for converting molecular topologies☆13Updated 10 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 9 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆9Updated 9 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Convenience functions for VMD-TCL scripting☆14Updated 5 months ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Python Tools for NAMD☆21Updated 3 weeks ago
- A Python toolkit for the analyis of lipid membrane simulations☆30Updated 2 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago