Alternatives and similar repositories for DashMD

Users that are interested in DashMD are comparing it to the libraries listed below

• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 2 months ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆35Updated 2 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated 2 years ago
• martimunicoy / peleffy
  The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
  ☆12Updated 7 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 11 months ago
• otayfuroglu / deepQM
  ☆28Updated 6 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 3 years ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆38Updated 2 years ago
• Shualdon / QupKake
  ☆32Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 6 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated last month
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 11 months ago
• arwalkerlab / AutoParams
  ☆28Updated last year
• drazen-petrov / SMArt
  ☆30Updated last week
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆18Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• LucyJimenez / MDanalysis_Workshop
  Workshop - Analysis of Molecular Dynamics Simulation Using Python
  ☆19Updated 5 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year