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:
- ☆17Updated 10 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 2 years ago
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated 3 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 6 months ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- MLP training for molecular systems☆53Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated this week
- OpenFF NAGL☆17Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆26Updated 2 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last month
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year