Wed, 13 Nov 2019 11:53:17 +0000 by Vasili Korol
VIKING received a large update, which includes new functionality and numerous fixes. Here are some of the new features:
VIKING now allows simulating bond breakage and creation in molecular dynamics (MD) calculations. This is done by linking to the software package MBN Explorer, which supports irradiation driven MD. The new simulation task type "Reactive Force Field MD (MD RFF)" is now available in VIKING through obtaining a license for MBN Explorer from the supporting organization, the MBN Research Center.
The MD RFF VIKING wizard interface provides widgets for generating crystals, defining chemical reactions and interatomic interaction potentials.
It is now possible to configure VIKING to send newsletters and email notifications about active tasks. This can be done in the user "settings". Both options are "off" by default.
We are constantly working on improving VIKING for a better user experience. The new update introduces changes for better error tracking in the Equilibrium MD and Free Energy Perturbation MD tasks, as well as improves network and external resource error handling.
A list of further minor changes includes:
The MBN Explorer logo image is copyright of the MBN Research Center gGmbH.