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
- Analyse Rotational Diffusion Tensor from MD Simulations☆19Updated 7 months ago
- 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
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- A library for converting molecular topologies☆13Updated 10 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 9 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated last month
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 7 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆35Updated 2 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆79Updated 9 months ago
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year