Użytkowniczka:Ask/lista: Różnice pomiędzy wersjami
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Do za. | Do za. | ||
| + | *[[BigDFT]] (GPU support, PRACE) | ||
| + | *[[CP2K]] (PRACE) | ||
*[[Crystal]] | *[[Crystal]] | ||
*[[Amber]] | *[[Amber]] | ||
*[[Firefly]] (problem z linkowaniem) | *[[Firefly]] (problem z linkowaniem) | ||
| − | |||
*[[DALI]] [http://ekhidna.biocenter.helsinki.fi/dali_lite/downloads/v3/] | *[[DALI]] [http://ekhidna.biocenter.helsinki.fi/dali_lite/downloads/v3/] | ||
*[[Mayavi]] [http://code.enthought.com/projects/mayavi/] | *[[Mayavi]] [http://code.enthought.com/projects/mayavi/] | ||
| − | |||
* [[Rosetta]][http://www.rosettacommons.org/software/index.html] | * [[Rosetta]][http://www.rosettacommons.org/software/index.html] | ||
| − | |||
* [[pymol]] [http://www.pymolwiki.org] (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.) | * [[pymol]] [http://www.pymolwiki.org] (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.) | ||
| Linia 24: | Linia 23: | ||
Do op. | Do op. | ||
*[[Allinea DDT]] | *[[Allinea DDT]] | ||
| + | * [[ANSYS]] - dla mechaników, na razie udostępniamy licencję, w lutym przechodzimy na krajową i wtedy zaplanować inst. | ||
*[[APBS]] [http://www.poissonboltzmann.org/apbs/] | *[[APBS]] [http://www.poissonboltzmann.org/apbs/] | ||
*[[Camfr]] | *[[Camfr]] | ||
| + | *[[CFOUR]] [http://www.cfour.de/] | ||
*[[Hmmer]] | *[[Hmmer]] | ||
*[[Matlab]] (knitro) | *[[Matlab]] (knitro) | ||
| + | *[[MOPAC]] (stara wersja, .f, nowa płatna) | ||
*[[MPB]] | *[[MPB]] | ||
*[[OpenBabel]] | *[[OpenBabel]] | ||
Wersja z 08:12, 26 maj 2011
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.
Do akt. opis
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