Speaker
Dr
Mariusz Sterzel
(Academic Computer Centre Cyfronet)
Description
Today's computing and storage requirements make EGEE Grid a perfect platform for
chemistry applications [1]. Despite the fact that a few quantum chemical codes have
been successfully ported to the Grid [2] there is still lack of commercial chemical
software that would be available for whole EGEE community. The main reasons blocking
wide use of commercial software are its license requirements. Confirmation of
fulfilling the license requirements is the key step in porting software to the Grid
and than using it.
There are many computational packages available nowadays for chemists. Among them the
most popular for its easiness of use, large number of computational methods and
constant development during the last thirty years is the Gaussian package [3,4]. The
advantages of Gaussian make it an excellent choice for our application. Moreover,
enabling to use the Gaussian package on the Grid by wider community will benefit not
only in chemistry but also in biochemistry, medicine and even physics.
In this report we would like to share our experience in enabling commercial software
on the Grid using Gaussian program [5] as an example. In such a case access to the
software is influenced by additional license requirements. Therefore, in order to
meet these requirements, a new virtual organization (VO) gaussian has been created.
Membership in gaussian VO enables user an access to Gaussian package operated and
maintained by ACC Cyfronet AGH. The access to Gaussian package suite is open for each
EGEE Grid user who does have a valid certificate and agrees to obey Gaussian, Inc.
license requirements.
Presented installation procedure may be used to make available other commercial
software for EGEE community.
References;
1. EGEE web page http://www.eu-egee.org
2. GAMESS package on EGEE Grid: http://egee.grid.cyfronet.pl/gamess
3. W. J. Henre, W. A. Lathan, R. Ditchfield, M. D. Newton, J. A. Pople, Gaussian 70,
QCPE, 11, 236,1973
4. Gaussian web page: http://www.gaussian.com
5. Gaussian program on EGEE Grid: http://egee.grid.cyfronet.pl/gaussian
Author
Dr
Mariusz Sterzel
(Academic Computer Centre Cyfronet)
Co-author
Mr
Tomasz Szepieniec
(Academic Computer Centre Cyfronet)