MSM-RAD-X-VMD-Plugin / PACKMOL-GUILinks
An Integrated VMD Graphical User Interface for Molecular Packing
☆24Updated 7 months ago
Alternatives and similar repositories for PACKMOL-GUI
Users that are interested in PACKMOL-GUI are comparing it to the libraries listed below
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆24Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated calculation of cavity in molecular cages☆21Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- MLP training for molecular systems☆51Updated 2 weeks ago
- ☆17Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- Mindless molecule generator in a Python package.☆39Updated last month
- ☆28Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆55Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Automated Transition States Builder☆11Updated 2 years ago