ricalessandri / Martini3-small-moleculesLinks
Martini 3 small-molecule database
☆62Updated 11 months ago
Alternatives and similar repositories for Martini3-small-molecules
Users that are interested in Martini3-small-molecules are comparing it to the libraries listed below
Sorting:
- Automatic MARTINI parametrization of small organic molecules☆66Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- ☆71Updated 7 months ago
- ☆65Updated last week
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Workshop teaching QMMM using Amber☆65Updated 2 years ago
- ☆41Updated 3 weeks ago
- ☆54Updated 2 years ago
- Describe and apply transformation on molecular structures and topologies☆118Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Experimental and calculated small molecule hydration free energies☆120Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 11 months ago
- Density based object completion over PBC.☆30Updated 7 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆129Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- Temperature generator for Replica Exchange MD simulations