Highlights of our Work

2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001

Collective Variables (COLVARS) are an indispensable component of modern molecular simulations allowing one to execute enhanced sampling and free energy calculations along complex reaction coordinates. The Collective Variables Dashboard allows for real-time, seamless exploration of molecular structures and trajectories. It arises from the integration of the COLVARS Module with VMD, augmented with a graphical interface offering interactive workflows for the design and analysis of collective variables. The Dashboard allows a priori design of collective variables for simulations as well as analysis of any type of simulation trajectories. In addition, it provides an efficient way to intuitively explore the space of likely collective variables, validate them on existing data, and use the resulting collective variable definitions directly for additional simulations. Finally, it visualizes the energies and forces to help analyze or plan simulations. Learn more about the Dashboard in a recent article, through a 5-minute video, or this lecture.