armsd / aRMSD

Related projects ⓘ

Alternatives and complementary repositories for aRMSD

• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 7 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 3 months ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆18Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• choderalab / qmlify
  ☆41Updated 2 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆16Updated 2 years ago
• lupoglaz / GromacsIPython
  Using Gomacs from IPython notebook
  ☆19Updated 10 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 years ago
• FragIt / fragit-main
  FragIt main repository
  ☆25Updated 11 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆21Updated 3 months ago
• choderalab / espaloma_charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 4 months ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆31Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• rareylab / RingDecomposerLib
  Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
  ☆18Updated 3 months ago
• openmm / openmm_workshops
  ☆32Updated 2 months ago
• mdtraj / nma
  Normal Mode Analysis for Macromolecules
  ☆15Updated 7 years ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆19Updated 5 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆23Updated 4 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• MobleyLab / Training
  Lab policies, training, style guides, etc.
  ☆35Updated 7 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆25Updated 5 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated this week
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆19Updated 3 weeks ago