HMakkiMD / PolySMartLinks
Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
☆26Updated 2 weeks ago
Alternatives and similar repositories for PolySMart
Users that are interested in PolySMart are comparing it to the libraries listed below
Sorting:
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Gromacs topology template generator☆15Updated 4 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 3 weeks ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆16Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Build coarse-grained mapping for molecules from a web-GUI☆17Updated 4 years ago
- Polarisable force field for ionic liquids☆16Updated last month
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Updated last month
- ☆19Updated last month
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Updated 2 years ago
- Generate PEG topology for GROMACS and LAMMPS☆25Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- ☆28Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Updated 5 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 4 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- fast functionalisation of molecules☆39Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- Molecular simulation toolkit☆19Updated 4 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 6 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago