trinhthanhthuat
12-20-2007, 02:08 PM
[Xin loi vi bo go mViet ko hoat dong tren may cua toi :bepdi( ]
Co le 90% cac goup nghien cuu tren the gioi ve computational chemistry la khong su dung WINDOZ trong tinh toan. Da so la UNIX/Linux. Boi the cac phan mem nay deu cho *nix.
Gaussian03 cung duoc su dung nhieu trong tinh toan da so la Unix version.
Link:
http://www.redbrick.dcu.ie/~noel/linux4chemistry/linux4chemistry.py
Trong do dang chu y nhung phan mem sau (duoc dung pho bien trong nghien cuu cua cac group lon tren the gioi)
-Babel Babel is a program designed to interconvert a number of file formats used in molecular modeling. Babel is capable of assigning hybridization, bond order, and connectivity when these elements are not present in the input file.
- CPMD Quantum Mechanics, Molecular Dynamics
The CPMD code is a parallelised plane wave/pseudopotential implementation of density functional theory, particularly designed for ab-initio (Carr-Parrinello) molecular dynamics.
- #Thay the cho Gaussian 03
GAMESS Quantum Mechanics
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following.
-# Fastest code for MD simulation
GROMACS Molecular Dynamics GPL, (C, assembly, Fortran)
GROMACS is a versatile package for performing molecular dynamics. Some features of the software: standard MD simulations, energy minimizations, NMR refinement using NOE data, high performance due to well optimized code and smart algorithms, automatic topology generation from a building block library, flexible force field usage, non-equilibrium MD, many analysis and preprocessing tools.
- MOPAC 2007 Quantum Mechanics
MOPAC2007 is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution, or solid-state. MOPAC2007 can be used to directly predict numerous chemical and physical properties, such as Gibbs free energies, activation energies, reaction paths, dipole moments, non-linear optical properties, and infrared spectra. It is based on the public domain MOPAC 7.
- NAMD Molecular Dynamics
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
Con rat nhieu phan mem khac huu ich khac nhu : Babel, Moleken, VMD. Dang chu y nhat la VMD (co version cho windows).
Cac ban co the len google tim link ve down ve, cai thu tren Linux nhe :noel2 (
Co le 90% cac goup nghien cuu tren the gioi ve computational chemistry la khong su dung WINDOZ trong tinh toan. Da so la UNIX/Linux. Boi the cac phan mem nay deu cho *nix.
Gaussian03 cung duoc su dung nhieu trong tinh toan da so la Unix version.
Link:
http://www.redbrick.dcu.ie/~noel/linux4chemistry/linux4chemistry.py
Trong do dang chu y nhung phan mem sau (duoc dung pho bien trong nghien cuu cua cac group lon tren the gioi)
-Babel Babel is a program designed to interconvert a number of file formats used in molecular modeling. Babel is capable of assigning hybridization, bond order, and connectivity when these elements are not present in the input file.
- CPMD Quantum Mechanics, Molecular Dynamics
The CPMD code is a parallelised plane wave/pseudopotential implementation of density functional theory, particularly designed for ab-initio (Carr-Parrinello) molecular dynamics.
- #Thay the cho Gaussian 03
GAMESS Quantum Mechanics
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following.
-# Fastest code for MD simulation
GROMACS Molecular Dynamics GPL, (C, assembly, Fortran)
GROMACS is a versatile package for performing molecular dynamics. Some features of the software: standard MD simulations, energy minimizations, NMR refinement using NOE data, high performance due to well optimized code and smart algorithms, automatic topology generation from a building block library, flexible force field usage, non-equilibrium MD, many analysis and preprocessing tools.
- MOPAC 2007 Quantum Mechanics
MOPAC2007 is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution, or solid-state. MOPAC2007 can be used to directly predict numerous chemical and physical properties, such as Gibbs free energies, activation energies, reaction paths, dipole moments, non-linear optical properties, and infrared spectra. It is based on the public domain MOPAC 7.
- NAMD Molecular Dynamics
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
Con rat nhieu phan mem khac huu ich khac nhu : Babel, Moleken, VMD. Dang chu y nhat la VMD (co version cho windows).
Cac ban co the len google tim link ve down ve, cai thu tren Linux nhe :noel2 (