OMaraLab / polyconstructLinks
A Python library for constructing polymer topologies and coordinates
☆16Updated 2 months ago
Alternatives and similar repositories for polyconstruct
Users that are interested in polyconstruct are comparing it to the libraries listed below
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆23Updated last week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- Automated calculation of cavity in molecular cages☆23Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆17Updated last week
- Python program for modelling and simulating polymers.☆39Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated 5 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆16Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆25Updated last month
- Gromacs topology template generator☆15Updated 4 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- MLP training for molecular systems☆54Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- ☆43Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 2 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated last month
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 3 months ago
- ☆28Updated 3 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Mindless molecule generator in a Python package.☆39Updated last week
- Package for consistent reporting of relative free energy results☆40Updated last month