Alternatives and similar repositories for mdigest:

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

• Gervasiolab / OpenBPMD
  ☆55Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• maccallumlab / martini_openmm
  ☆52Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last month
• netscianalysis / netsci
  ☆13Updated 2 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• tiwarylab / alphafold2rave
  ☆69Updated 8 months ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆34Updated 7 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated 3 weeks ago
• KULL-Centre / DEERpredict
  Software for the prediction of DEER and PRE data from conformational ensembles.
  ☆12Updated 6 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• MiaoLab20 / pyreweighting
  ☆28Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆16Updated 6 months ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆21Updated 3 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆36Updated 2 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆44Updated 4 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆77Updated 9 months ago
• otayfuroglu / deepQM
  ☆26Updated 9 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆19Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆45Updated this week
• ykhdrew / qMSM_tutorial
  A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison
  ☆15Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆66Updated last month
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆17Updated 7 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆46Updated 4 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆51Updated last month