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Revolutionary new quantum chemical software for molecular simulations

Deliverables

Professional project management

In this deliverable we will support the developer and theoretical team with time and knowledge management methods to reduce development time and increase efficiency. In this way, we can ensure that the user requirements are met in time.

Software licence

Documentation of the licence In this deliverable we will provide a licence for all four use cases of the program including the one box academic usage, the cloud service usage, the SW only and the combined HW SW solution.

Hardware and software performance tests

Documentation and method of measurements This deliverable will clearly show that our software has two orders of magnitude overall speedup compared to our competitors in terms of accuracy.

Testing by early adopters

Documentation and method of measurements In this deliverable we will test the software in its working environment with the help of its early adopters. After this phase we can ensure that all constraints emerging from a typical workflow is eliminated.

User manual

Documentation In this deliverable we will provide a user manual which contains all the information for the users to use the program in every interface and use case.

Project management and coordination

Periodic and final reports D4.1.1 First annual periodic report (M12) D4.2.2. Second annual periodic report and final report (M29)

Graphical User Interface

User guide documentation In this deliverable we will provide an interface with the widely used graphical chemical program Avogadro. The user should submit calculations through a graphical interface and visualize the results at the same place.

Dissemination, public demonstrations and web publicity

Patent, conference and journal publications, website documentation D.4.3.1 - Initial press release (M1) D.4.3.2 - Final press release (M29)

Functional testing

Documentation and method of measurements In this deliverable we will provide results that clearly show that our program is capable of calculating docking information directly used by pharmaceutical researchers and companies.

Installer package setup

User guide documentation for installation This deliverable will produce a solution for the user to easily install our program on the widest spectrum of hardware and operating systems in a “next, next, ok” fashion.

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Publications

BrianQC module for Q-Chem 5.0: GPU-cloud based, high angular momentum integrator

Author(s): István Ladjánszki, Ádám Rák, Gergely Kis, Gábor János Tornai, Zhengting Gan and György Cserey
Published in: 2017

Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU

Author(s): Tornai, Gabor Janos; Ladjanszki, Istvan; Rak, Adam; Kis, Gergely; Cserey, György
Published in: Journal of Chemical Theory and Computation, Issue submitted to the journal, 2018, Page(s) submitted to the journal, ISSN 1549-9618