GOMC-WSU / py-MCMD
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
☆37Updated 2 weeks ago
Alternatives and similar repositories for py-MCMD:
Users that are interested in py-MCMD are comparing it to the libraries listed below
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 4 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- 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 codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- rule-based virtual polymer library generator☆36Updated 3 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 2 months ago
- ☆27Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 10 months ago
- Molecular simulation toolkit☆14Updated 3 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- An elementary MD simulation program written in python☆24Updated 3 years ago
- ☆14Updated 5 months ago
- ☆22Updated 2 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 4 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- MLP training for molecular systems☆46Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Automated calculation of cavity in molecular cages☆19Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 11 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago