fgrunewald / Martini_PolyPlyLinks
Tool for generating MARTINI Polymer itps and structures
☆16Updated 5 years ago
Alternatives and similar repositories for Martini_PolyPly
Users that are interested in Martini_PolyPly are comparing it to the libraries listed below
Sorting:
- Automatic MARTINI parametrization of small organic molecules☆68Updated 4 months ago
- ☆72Updated 9 months ago
- Martini 3 small molecule database☆65Updated last month
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- Experimental and calculated small molecule hydration free energies☆124Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months 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 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆132Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Updated 4 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆167Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Describe and apply transformation on molecular structures and topologies☆121Updated 3 weeks ago
- Robust Equilibration Detection☆25Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Physical validation of molecular simulations☆57Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆13Updated 2 years ago
- A free energy command line tool using alchemlyb☆15Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 3 months ago