BioExcel, the leading European Centre of Excellence for computational biomolecular research, aims to support Life Science academic and industrial researchers in the effective use of HPC biomolecular software and continues BioExcel’s webinar series with its top experts in biomolecular modelling and simulations tools. Welcome!
Webinar #77: Enhanced sampling in collective variable space using the Colvars library in GROMACS
| Date: | March 19th, 2024 |
| Time: | 15:00 CEST (Central European Summer Time) UTC/GMT + 2h |
| 16:00 EEST (Eastern European Summer Time) UTC/GMT + 3 h | |
| Please do not forget to take into consideration the different time zones of joining the webinar! | |
| Duration: |
1 hour |
| Tool: | ZOOM (install the latest Zoom application before the webinar via https://zoom.us/download) |
Abstract
Molecular dynamics (MD) simulations are limited by their accessible time scales, and their predictive power varies greatly with the particular problem. To overcome this limitation, MD simulations can be accelerated by means of enhanced-sampling schemes, many of which use collective variables to quantify the progress toward hard-to-reach states. The "Colvars" library is a widely used software package that implements a broad variety of collective variable-based schemes. Beginning with the GROMACS 2024 release series, Colvars is now included in the standard GROMACS distribution, greatly simplifying its use in a simulation. This webinar will briefly introduce the features of Colvars, and discuss them alongside other GROMACS features that are complemented or enhanced by Colvars. We will also present an interactive workflow for exploring collective variable space and preparing Colvars/GROMACS simulations using a VMD extension, the Colvars Dashboard.
Website link: https://colvars.github.io/
Presenters
Giacomo Fiorin (NIH), Hubert Santuz and Jérôme Hénin (CNRS)
More about the presenters on the Presenters tab.
Registration
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