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Scientific software packages

For the researchers representing various fields of science, we are installing various scientific software packages on the PL-Grid resources. Until now these packages have been available only on the High Performance Computers in several Polish computing centres.

 

Examples of applications planned to be made available

software_packages_v1

In the field of biology

AutoDock/AutoGridBLAST, Clustal, CPMD, Gromacs, NAMD

 

In the field of quantum chemistry

ADF, AMBER, CFOUR, Dalton, GAMESS, Gaussian, Molcas, Molpro, MOPAC, NWChem, Open Babel, Siesta, TURBOMOLE

 

In the field of physics

FLUENT, Meep, OpenFOAM

 

In the field of numerical computations and simulation

Lammps, Mathematica, MATLABNmag, R

 

Other

Blender, POV-Ray

 

Currently installed software packages

Most of the aforementioned packages have already been installed:

  • in ACC Cyfronet AGH: ADF, AMBER, AutoDock/AutoGrid, Blender, CFOUR, CPMD, Dalton, FLUENT, GAMESS, Gaussian, Gromacs, Mathematica, NAMD, NWChem, POV-Ray, TURBOMOLE
  • in ICM UW: AMBER, AutoDock/AutoGrid, BLAST, Blender, CFOUR, Clustal, FLUENT, Gaussian, Gromacs, Lammps, MATLAB, Meep, MOPAC, NAMD, Nmag, NWChem, POV-Ray, R
  • in PCSS: AMBER, CFOUR, CPMD, FLUENT, GAMESS, Gaussian, Gromacs, NAMD, NWChem
  • in CI TASK: Blender, CFOUR, Dalton, FLUENT, GAMESS, Gaussian, Gromacs, NWChem
  • in WCSS: AMBER, AutoDock/AutoGrid, CFOUR, CPMD, Dalton, FLUENT, GAMESS, Gaussian, Gromacs, Meep, Molpro, MOPAC, NAMD, NWChem, OpenFOAM, R, TURBOMOLE

More info (in Polish)...

 

 If you are interested in usage of the aforementioned software, please contact:

Maciej Filocha
e-mail: M.Filocha at icm.edu.pl

Mariusz Sterzel
e-mail: M.Sterzel at cyfronet.pl


flaga_pl


 


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