Użytkowniczka:Ask/lista

Do za.

• BigDFT (GPU support, PRACE)
• CP2K (PRACE)
• Crystal
• Amber
• Firefly (problem z linkowaniem)
• DALI [1]
• Mayavi [2]
• Rosetta[3]
• pymol [4] (Molecular Graphics System PyMOL is a molecular graphics system targetted at medium to large biomolecules like proteins. It can generate high-quality publication-ready molecular graphics images and animations. Features include: * Visualization of molecules, molecular trajectories and surfaces of crystallography data or orbitals * Molecular builder and sculptor * Internal raytracer and movie generator * Fully extensible and scriptable via a Python interface. File formats PyMOL can read include PDB, XYZ, CIF, MDL Molfile, ChemDraw, CCP4 maps, XPLOR maps and Gaussian cube maps.)

Do akt. apl.

• ProtoMol (2.1.1 -> 3.2)
• Gromacs (4.5.1 -> 4.5.2)
• SIESTA (2 -> 3)

Do akt. opis

• FreeFEM
• NWChem

Do op.

• Allinea DDT
• ANSYS - dla mechaników, na razie udostępniamy licencję, w lutym przechodzimy na krajową i wtedy zaplanować inst.
• APBS [5]
• Camfr
• CFOUR [6]
• Hmmer
• Matlab (knitro)
• MOPAC (stara wersja, .f, nowa płatna)
• MPB
• OpenBabel
• Xaim [7]
• LAMMPS
• t-coffee
• ARPACK, FFTW, GSL, GMP, MPFR, MPC
• OFED
• I/O libs: NetPBM, NetCDF, HDF5

Komercyjne:

• http://www.molegro.com/products.php
• COMSOL (http://www.comsol.com/products/multiphysics/) - platon, może kdm?

Ze wsparciem dla GPU

• AutoDock gpuautodock na sourceforge