GOMC-WSU / py-MCMD
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
☆32Updated last month
Related projects ⓘ
Alternatives and complementary repositories for py-MCMD
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- rule-based virtual polymer library generator☆25Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆23Updated 9 months ago
- ☆28Updated 3 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 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
- ☆59Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆18Updated 3 months ago
- The architector python package - for 3D metal complex design. C22085☆39Updated 2 weeks ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- This is the repository corresponding to the TS-tools project.☆17Updated last week
- Package for reading, analysis and visualization of metadynamics HILLS☆31Updated 11 months ago
- An elementary MD simulation program written in python☆23Updated 3 years ago
- ☆43Updated 2 months ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated 9 months ago
- ☆36Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆27Updated 2 years ago
- ☆17Updated 2 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆18Updated 2 years ago
- ☆26Updated 2 years ago
- MLP training for molecular systems☆39Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆12Updated 3 years ago
- AIMNet-NSE model☆42Updated 10 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Automated calculation of cavity in molecular cages☆14Updated 3 months ago