[gmx-users] Metadynamics viewer

[Spiwok Vojtech]

Dear Gromacs users,
We are happy to announce you our new viewer of metadynamics results called Metadyn View.

Metadynamics is an enhanced sampling technique, which can be ported into Gromacs, Amber, NAMD, LAMPS or Quantum Espresso by Plumed package (www.plumed-code.org). It has been successfully applied in drug design, material sciences, protein folding and related areas.

Metadyn View is a web-based program which uses modern web technologies such as HTML5, JavaScript, CSS and WebGL. It can be accessed online at http://metadyn.vscht.cz. Users can import their own HILLS files from Plumed and visualize, animate and analyse the free energy surface without uploading the files to a server. Users can measure free energy differences and locate snapshots from the simulation that represent certain free energy minimum or saddle point.. It is Open Source, so user can download it and use it offline or on their own web sites, or they can modify the code to implement novel functions. Further details can be found in just accepted publication: http://dx.doi.org/10.1016/j.cpc.2015.08.037.

We believe you will find Metadyn View useful for your research

Petr Hošek and Vojtěch Spiwok
University of Chemical Technology, Prague