HMakkiMD / PolySMart
Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
☆21Updated 2 months ago
Alternatives and similar repositories for PolySMart:
Users that are interested in PolySMart are comparing it to the libraries listed below
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 2 weeks ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆21Updated 4 months ago
- Automated calculation of cavity in molecular cages☆19Updated last month
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆13Updated 3 years ago
- ☆27Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- Bottom-up Open-source Coarse-graining Software☆18Updated 8 months ago
- Molecular simulation toolkit☆14Updated 3 weeks ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- 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 Python package to compute and analyze transport properties.☆13Updated 8 months ago
- OpenMM plugin for simulating electrochemical systems☆18Updated 7 months ago
- ☆22Updated 2 years ago
- Polarisable force field for ionic liquids☆16Updated 6 months ago
- ☆9Updated 5 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆13Updated 3 years ago
- ☆26Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- QM/MM Study Group☆14Updated 6 years ago
- GROMACS input files☆19Updated last year
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago