A large upgrade!

Wed, 13 Nov 2019 11:53:17 +0000 by Vasili Korol

The MBN Explorer logo

VIKING received a large update, which includes new functionality and numerous fixes. Here are some of the new features:

Reactive Force Field MD

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.

Email notifications

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.

Changes to the Privacy Policy

The following changes were added to the Privacy Policy in order to reflect the new domain name and the settings for email notifications:

  1. Section "1.1 What personal data is collected by VIKING": links to two registration page URLs, for the domain names "viking.sdu.dk" and "viking-suite.com", respectfully, are now present in the text.
  2. Section "4. Email notifications": added a separate paragraph emphasizing that all emails are sent only if the user has configured VIKING to do so, which is off by default.
  3. Section "5. Cookies": two domain names, "viking.sdu.dk" and "viking-suite.com" are now mentioned explicitly.

Fixes and optimizations

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:

  • CHARMM parameter file validation.
  • The trajectory frame viewer now allows smooth scrolling through the frames by dragging the slider.
  • New projects are now automatically opened after creation.
  • It is now possible to import structures directly from Gaussian's GJF files.
  • Added support for non-standard XYZ files (missing header or comment line)
  • Added controls for editing and deleting projects directly in the list of projects.
  • Gaussian-based quantum chemistry tasks no longer produce extra "txt" files in the task folder.

The MBN Explorer logo image is copyright of the MBN Research Center gGmbH.