Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

Published: 1 January 2016| Version 1 | DOI: 10.17632/ygjrwtwzj3.1
Petr Hošek, Vojtěch Spiwok


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energ... Title of program: Metadyn View Catalogue Id: AEYC_v1_0 Nature of problem Fast and interactive visualization of free energy surfaces of molecular systems calculated by metadynamics method Versions of this program held in the CPC repository in Mendeley Data AEYC_v1_0; Metadyn View; 10.1016/j.cpc.2015.08.037



Molecular Biology, Surface Science, Condensed Matter Physics, Statistical Physics, Biological Sciences, Computational Physics, Thermodynamics