ClementiGroup / LSDMap-DM-d-MD
Locally-Scaled Diffusion Maps, DM-d-MD
☆12Updated 8 years ago
Related projects ⓘ
Alternatives and complementary repositories for LSDMap-DM-d-MD
- Model Evaluation Toolkit☆25Updated 5 years ago
- Get access to our MD data files.☆25Updated last year
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆24Updated 4 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated this week
- 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…☆51Updated 6 months ago
- open toolbox for structural comparison☆13Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- An example of how to write a plugin for OpenMM☆30Updated 9 months ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated 9 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 2 weeks ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆9Updated 8 years ago
- Best Practices article intended for LiveCoMS☆37Updated 4 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month
- OpenMM plugin to interface with PLUMED☆59Updated last week
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- ☆41Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- How to analyze molecular dynamics data with PyEMMA☆72Updated 5 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆19Updated 6 months ago