sbrodehl / MD-AlanineDipeptide
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
☆13Updated 10 months ago
Related projects ⓘ
Alternatives and complementary repositories for MD-AlanineDipeptide
- Accelerated sampling framework with autoencoder-based method☆24Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 5 months ago
- ☆15Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆33Updated 3 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- ☆13Updated 5 years ago
- OpenMM plugin to define forces with neural networks☆31Updated 4 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Partial Charge assignment for Molecular Dynamics☆16Updated 3 months ago
- tmQM dataset files☆46Updated 3 months ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 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…☆51Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- ☆8Updated 5 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 6 years ago
- ☆10Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago