Martini-Force-Field-Initiative / M3-Small-MoleculesLinks
Martini 3 small molecule database
☆68Updated 2 months ago
Alternatives and similar repositories for M3-Small-Molecules
Users that are interested in M3-Small-Molecules are comparing it to the libraries listed below
Sorting:
- Automatic MARTINI parametrization of small organic molecules☆71Updated 6 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- ☆76Updated 11 months ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated last week
- Describe and apply transformation on molecular structures and topologies☆127Updated last week
- ☆58Updated 2 years ago
- ☆65Updated 4 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆40Updated 4 years ago
- A tool for setting up free energy simulations.☆36Updated 3 years ago
- Density based object completion over PBC.☆30Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- ☆126Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 4 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Free Energy Landscape analysis tool.☆26Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago
- Example scripts using the CSD Python API☆84Updated 2 weeks ago
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆127Updated last week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆71Updated last year
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- 📐 Symmetry-corrected RMSD in Python☆108Updated 3 months ago