Użytkowniczka:Ask/lista: Różnice pomiędzy wersjami

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(Utworzył nową stronę „Do za. *CFOUR [http://www.cfour.de/] *SIESTA *DALI [http://ekhidna.biocenter.helsinki.fi/dali_lite/downloads/v3/] *Mayavi [http://code.enthought.com/pr...”)
 
 
(Nie pokazano 11 pośrednich wersji utworzonych przez tego samego użytkownika)
Linia 1: Linia 1:
 
Do za.
 
Do za.
  
*[[CFOUR]] [http://www.cfour.de/]
+
*[[BigDFT]] (GPU support, PRACE)
*[[SIESTA]]
+
*[[CP2K]] (PRACE)
 +
*[[Crystal]]
 +
*[[Amber]]
 +
*[[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/]
*[[MOPAC]] (stara wersja, .f, nowa płatna)
 
 
* [[Rosetta]][http://www.rosettacommons.org/software/index.html]
 
* [[Rosetta]][http://www.rosettacommons.org/software/index.html]
* [[ANSYS]] - dla mechaników, na razie udostępniamy licencję, w lutym przechodzimy na krajową i wtedy zaplanować inst.
 
 
* [[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.)
 +
* [[Lumerical FDTD]] [http://www.lumerical.com/fdtd_parallel_description.php]
  
 +
Do akt. apl.
  
Do akt. apl.
 
* [[NWChem]] - w trakcie
 
 
* [[ProtoMol]] (2.1.1 -> 3.2)
 
* [[ProtoMol]] (2.1.1 -> 3.2)
 +
* [[Gromacs]] (4.5.1 -> 4.5.2)
 +
* [[SIESTA]] (2 -> 3)
  
 
Do akt. opis
 
Do akt. opis
 
* [[FreeFEM]]
 
* [[FreeFEM]]
 
+
* [[NWChem]]
 
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]]
*[[Firefly]]
+
*[[CFOUR]] [http://www.cfour.de/]
 
*[[Hmmer]]
 
*[[Hmmer]]
 
*[[Matlab]] (knitro)
 
*[[Matlab]] (knitro)
 +
*[[MOPAC]] (stara wersja, .f, nowa płatna)
 
*[[MPB]]
 
*[[MPB]]
 
*[[OpenBabel]]
 
*[[OpenBabel]]
 
* [[Xaim]] [http://www.quimica.urv.es/XAIM/]  
 
* [[Xaim]] [http://www.quimica.urv.es/XAIM/]  
 +
* [[LAMMPS]]
 +
* [[t-coffee]]
 +
* [[ARPACK]], [[FFTW]], [[GSL]], [http://pl.wikipedia.org/wiki/GNU_Multiple_Precision_Arithmetic_Library GMP], [[MPFR]], [[MPC]]
 +
* [[OFED]]
 +
* I/O libs: [[NetPBM]], [[NetCDF]], [[HDF5]]
  
 
Komercyjne:
 
Komercyjne:
 
* http://www.molegro.com/products.php
 
* http://www.molegro.com/products.php
 +
* [[COMSOL]] (http://www.comsol.com/products/multiphysics/) - platon, może kdm?
 +
 +
Ze wsparciem dla GPU
 +
* [[AutoDock]] [http://sourceforge.net/projects/gpuautodock/files/gpuautodock/GPUAUTODOCK.1.0.0/ gpuautodock na sourceforge]

Aktualna wersja na dzień 12:43, 9 cze 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.)
  • Lumerical FDTD [5]

Do akt. apl.

Do akt. opis

Do op.

Komercyjne:

Ze wsparciem dla GPU