The goal of this project is the accumulation of experience with
the algorithmic design and implementation of molecular dynamics
techniques suitable for massively parallel computers.
The computer code developed within the project will be added to
the present inventory of available
chemistry software
and will be used for internal benchmarking purposes and specific
applications in collaboration with other research groups from within the
Research Centre Jülich
(NIC
,
Forum Modellierung
,
IFF
,
)
and from other institutions.
The complete de novo design in an interdisciplinary collaboration
between physicists, chemists, and computer scientists aims at the
development of a portable, flexible and extensible code.
The project team organizes a regular
meeting which is open for guests.