mssm-labmmol / pypolybuilderLinks
☆28Updated 3 years ago
Alternatives and similar repositories for pypolybuilder
Users that are interested in pypolybuilder are comparing it to the libraries listed below
Sorting:
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- 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☆45Updated last month
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- MLP training for molecular systems☆55Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆22Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- A Python package to compute and analyze transport properties.☆16Updated 5 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago