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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.)
- Lumerical FDTD [5]
Do akt. apl.
Do akt. opis
Do op.
- Allinea DDT
- ANSYS - dla mechaników, na razie udostępniamy licencję, w lutym przechodzimy na krajową i wtedy zaplanować inst.
- APBS [6]
- Camfr
- CFOUR [7]
- Hmmer
- Matlab (knitro)
- MOPAC (stara wersja, .f, nowa płatna)
- MPB
- OpenBabel
- Xaim [8]
- 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