GMPavanLab / Swarm-CGLinks
Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
☆45Updated last year
Alternatives and similar repositories for Swarm-CG
Users that are interested in Swarm-CG are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆50Updated last week
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Automatic MARTINI parametrization of small organic molecules☆69Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Martini 3 small molecule database☆66Updated 3 weeks ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆41Updated last month
- ☆65Updated 3 months ago
- High level API for using machine learning models in OpenMM simulations☆129Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Density based object completion over PBC.☆30Updated 10 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆38Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆32Updated last year
- A package for all physics based/related models☆53Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- ☆74Updated 10 months ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Python program for modelling and simulating polymers.☆39Updated this week