mssm-labmmol / pypolybuilder
☆27Updated 3 years ago
Alternatives and similar repositories for pypolybuilder:
Users that are interested in pypolybuilder are comparing it to the libraries listed below
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- MLP training for molecular systems☆46Updated this week
- Gromacs topology template generator☆15Updated 3 years ago
- Automated calculation of cavity in molecular cages☆18Updated last week
- Molecular simulation toolkit☆14Updated last month
- QM/MM Study Group☆14Updated 6 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆15Updated 6 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆12Updated 8 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- The future of Packmol☆30Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- ☆14Updated 2 years ago
- ☆40Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 weeks ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆17Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆15Updated 2 weeks ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week