The HADDOCK category is meant for discussing any topic related to the use of the HADDOCK software, either as a local installation or via the HADDOCK web portal. For details about HADDOCK please refer to http://www.bonvinlab.org/software/haddock2.2
Feel free to create new topics related to your questions!


GROMACS is a free and open-source software suite for high-performance molecular dynamics and output analysis. It primarily targets bio-molecular simulations of thousands to millions of atoms, described by particle-based classical mechanics force fields. These simulations integrate the Newtonian equations of motion for billions of time steps, which permits scientists to understand behaviour on experimentally relevant time scales.


This is the help forum for DISVIS, a software and web portal that allows you to visualizes and quantify the information content of distance restraints between macromolecular complexes


This is the help forum for POWERFIT, a software and web portal that allows you to automatically fits high-resolution atomic structures in cryo-EM densities.


PRODIGY (PROtein binDIng enerGY prediction) is a web server that predicts binding affinities for protein-protein (PRODIGY) and protein-small ligand (PRODIGY-LIG) complexes To use PRODIGY you just need to provide the three-dimensional structure of your complex/complexes in PDB/mmCIF format or the ID of its PDB entry. The dG estimation for a typical complex is expected to take a few seconds.


SpotOn is a robust algorithm developed to identify and classify the interfacial residues as Hot-Spots (HS) and Null-Spots (NS) with a final accuracy of 0.95 and a sensitivity of 0.95 on an independent test set.


Automated protein structure and topology generation for alchemical perturbations. Web-server, source code, and examples at pmx.mpibpc.mpg.de/ .


MDWeb - Molecular dynamics on the web provides a web interface to set up molecular dynamics simulations at https://mmb.irbbarcelona.org/MDWeb/


This category is for all discussions related to the Workflows Interest Group. Its primary audience is members of the IG but this forum is open for anyone to contribute.

CP2K in Biomolecular Simulation

Challenges combining quantum mechanics calculations with CP2K and molecular mechanics simulations with GROMACS. For pure CP2K support, see cp2k.org/howto:forum .

General Topics in Molecular Dynamics

General musings about molecular dynamics that do not relate directly to GROMACS, HADDOCK or CPMD

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