OMaraLab / polyconstructLinks
A Python library for constructing polymer topologies and coordinates
☆16Updated last month
Alternatives and similar repositories for polyconstruct
Users that are interested in polyconstruct are comparing it to the libraries listed below
Sorting:
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 8 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- ☆17Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Automated calculation of cavity in molecular cages☆23Updated 7 months ago
- Python program for modelling and simulating polymers.☆39Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- MLP training for molecular systems☆54Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Gromacs topology template generator☆15Updated 4 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 6 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated last month
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- ☆41Updated last month
- Package for consistent reporting of relative free energy results☆40Updated last week
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Robust Equilibration Detection☆26Updated last month