marrink-lab / MDVoxelSegmentationLinks
A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.
β31Updated last month
Alternatives and similar repositories for MDVoxelSegmentation
Users that are interested in MDVoxelSegmentation are comparing it to the libraries listed below
Sorting:
- π Symmetry-corrected RMSD in Pythonβ108Updated 3 months ago
- A comprehensive toolkit for predicting free energiesβ58Updated 11 months ago
- LOOS: a lightweight object-oriented structure analysis libraryβ125Updated last month
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)β32Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMMβ56Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.β72Updated 2 years ago
- A Python toolkit for the analyis of lipid membrane simulationsβ33Updated last month
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.β96Updated 2 weeks ago
- Physical validation of molecular simulationsβ57Updated 2 months ago
- The MDAnalysis Toolkits Registryβ19Updated this week
- An application for configuring and running simulations with OpenMMβ75Updated last month
- OpenMM plugin to interface with PLUMEDβ71Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculaβ¦β89Updated 4 months 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 developβ¦β55Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanicsβ81Updated 2 months ago
- β58Updated 2 years ago
- High level API for using machine learning models in OpenMM simulationsβ132Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.β71Updated last week
- TS2CG version 2β24Updated last week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systemsβ71Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulationsβ50Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4β34Updated 5 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMMβ35Updated 3 months ago
- Best practice document for alchemical free energy calculations going to livecoms journalβ80Updated last week
- Random Acceleration Molecular Dynamics in GROMACSβ40Updated last year
- Accurate prediction of protein pKa with representation learningβ46Updated 9 months ago
- Force Fieldsβ66Updated 10 months ago
- Automated Adaptive Absolute alchemical Free Energy calculatorβ113Updated last month
- This package contains tools for setting up hybrid-topology FE calculationsβ32Updated this week
- Robust Equilibration Detectionβ26Updated 3 months ago