Gaussian 09 is licensed for a wide variety of computer systems. .... DMol3 (http://en.wikipedia.org/wiki/DMol3) ..... â¢Apple Mac OS X 10.4 Intel and PowerPC G5.
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Quantum Chemistry Codes Gaussian (www.gaussian.com): Description in brief: Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience. The Gaussian 09 versions for Windows computers and Power-PC-based Mac OS X computers are known as Gaussian 09W and Gaussian 09M (respectively). Gaussian 09 for Intel-based Mac OS X computers is generally licensed in the same way as other Linux/UNIX versions. A single-CPU 32-bit version is also available as a shrink-wrap licensed product which is known as Gaussian 09IM. All Linux/UNIX versions of Gaussian 09 can run on single CPU systems and in parallel on shared-memory multiprocessor systems. Gaussian 09W is available in separate single CPU and multiprocessor versions. Gaussian 09M is available in a single-CPU version only. For cluster and network parallel execution, the Linda parallel computing environment software must also be licensed. Capabilities (http://gaussian.com/g_prod/g09b.htm), (http://gaussian.com/g_prod/g09_glance.htm): Ab Initio, Semi-empirical, DFT, Perturbation theory, Coupled-Cluster, Hartree-Fock, Time-Dependent DFT and HF; calculations in gas-phase, solvents, periodic phases; geometry optimizations, frequencies, transition states, spectroscopic properties,… Pricing: LICENSES FOR ALL UNIX VERSIONS Source code site license (all available UNIX/Linux/Intel Mac versions) Site license for binary code (all requested UNIX/Linux/Intel Mac versions) LICENSES FOR A SINGLE MACHINE TYPE Site license for binary code for first machine type Each additional machine type ADDITIONAL CHARGE FOR TCP LINDA LICENSE (FOR CLUSTER & LAN PARALLEL EXECUTION) Each machine type
NEW LICENSE
UPGR
$6,900 $5,750
NEW LICENSE
UPGR
$2,875 $1,150 NEW LICENSE
$2,300
UPGRADE MA
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My impressions: VERY versatile (one can calculate molecules, reactions, clusters, nanoparticles…) and efficient, flexible, fully parallelized, user-friendly, easy to learn and understand inputs/outputs.
ORCA (http://cec.mpg.de/forum/): Description in brief: The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations. Capabilities: ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. Besides the use of Hartee Fock theory, density functional theory (DFT) and semiempirical methods, high level ab initio quantum chemical methods, based on the configuration interaction and coupled cluster methods, are included into ORCA to an increasing degree. Special highlights: User friendliness. Flexibility. Efficiency. Full Parallelization Interface to graphics programs. Some unique methods, in particular in the area of open-shells, spectroscopic parameters and MR-CI methods. Pricing: Free.
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Spartan
(https://www.wavefun.com/products/spartan.html),
Spartan’14
for
Windows
(https://www.wavefun.com/products/windows/Spartan14/win_spartan.html): Description in brief: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'14 provides a number of valuable properties: Atomic Charges Mulliken and Natural Bond Orbital Charges; Thermodynamics Enthalpies, entropies and free energies as well as isotope effects; Electrical Dipole, quadrapole and higher moments, polarizabilities; Acidity and Basicity; Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar Surface Area, LogP, Ovality, Q-Minus, Q-Plus, Electronegativity and Hardness; IR Spectra; Solvation; Chemical shift calculations for Hartree-Fock and DFT models; UV/vis Spectra. Capabilities: Ab Initio, Semi-empirical, DFT, Perturbation theory, Coupled-Cluster, Hartree-Fock, TimeDependent DFT; molecular mechanics. Pricing: Pricing (Worldwide) Spartan'14 for Windows Spartan'14 for Windows Parallel Suite
Commercial Government Academic $3,600 $2,400 $1,200 $4,800 $3,200 $1,600
NWChem (http://www.nwchem-sw.org/index.php/Main_Page): Description in brief: NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Capabilities: Biomolecules, nanostructures, and solid-state From quantum to classical, and all combinations Ground and excited-states Gaussian basis functions or plane-waves Scaling from one to thousands of processors Properties and relativistic effects NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of
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free energies using a variety of force fields. These approaches may be combined to perform mixed quantummechanics and molecular-mechanics simulations. Pricing: Free.
Gamess-US (http://www.msg.ameslab.gov/tutorials/tutorials.html): Capabilities: GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials or model core potentials, so that essentially the entire periodic table can be considered. Most computations can be performed using direct techniques, or in parallel on appropriate hardware. Graphics programs, particularly the MacMolplt program (for Macintosh, Windows, or Linux desktops), are available for viewing of the final results, and the Avogadro program can assist with preparation of inputs. My impressions: Writing inputs is a bit complicated. Pricing: Free.
MOPAC (http://openmopac.net/): Description: MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. MOPAC2012 is MOPAC2009 plus the PM7 and PM7-TS methods.
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Pricing: MOPAC2012 1
(Windows,
permanent
1-year 5
Linux,
license
Support**
permanent
&
Support**
Annual
site-license
(5
&
site-license
Permanent
site-license
Permanent
site-license
MOPAC2009
for
CAChe,
Permanent MOPAC2009
for
Free (1
CAChe,
node)
-
(5
nodes)
support (executable) (source
$1,000
$10,000 $2,000
-
$5,000
$10,000
$10,000
$20,000
$10,000
(1
$20,000
$12,500
Windows
$1,000 node
Windows
$25,000
$2,500
$5,000
license $2,000
$5,000
Annual PARAM
$1,000
$5,000
executable)
single
$5,000
$2,000
-
&
Comm.
-
-
(source-code)
Govt. $2,500
$1,000
nodes)
updates &
Acad*.
node)
updates
licenses
1-year Permanent
(1
Mac)
$10,000 site-license
node)
$30,000
$40,000
$50,000
______________________________________________________________ *
The
free
Academic
license
is
only
for
non-profit,
non-proprietary
use.
A new copy of the executable needs to be downloaded annually.
DMol3 (http://en.wikipedia.org/wiki/DMol3) (http://accelrys.com/products/datasheets/dmol3.pdf): Description: DMol3 is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries. Combines computational speed with the accuracy of quantum mechanical methods to predict materials properties both reliably and quickly. Extremely versatile and can be applied to research problems in the gas phase, solvent, and solid state, in chemistry, materials science, chemical engineering, and solid state physics. Capabilities: Performs fast, accurate calculations on molecules and materials Predicts structures, energies, reactivity, and more Accelerates your research by performing virtual experiments DMol3 is part of the Materials Studio modelling software distributed by Accelrys. See more at http://accelrys.com/products/materials-studio/modules/dmol3.html CASTEP (http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html): CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties. Simulate the properties of solids, interfaces, and surfaces for a wide
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range of materials classes, including ceramics, semiconductors, and metals, with this premier density functional theory (DFT) quantum mechanical code.
Molpro (http://www.molpro.net/): Description: Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. Pricing: http://www.molpro.net/info/products.php?portal=visitor&choice=Licence+types My impressions: Good, but creating inputs can be cumbersome (like programming in Fortran).
ADF (https://www.scm.com/ADF/): Description: ADF is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. Key benefits and features of ADF: •Relativity: ZORA scalar relativistic and spin-orbit coupling •All-electron basis sets for Z=1-118: no artifacts from ECPs •Spectroscopy: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, ... •Many chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NCI, SEDD, NBO
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•XC functionals: GGA, (range separated) hybrid, (hybrid)metaGGA, dispersion-corrected (D3-BJ, dDsC), model xc •Environment: solvation (COSMO, 3D-RISM, SCRF, FDE), proteins (QM/MM, QUILD), nano-particles (DIM/QM) •Modeling organic electronics: charge mobility (transfer integral, NEGF), phosphorescence lifetimes •Scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs •Robust SCF and geometry optimization algorithms; excited state optimization with TDDFT •Efficiently parallelized with linear scaling techniques Yearly academic group license fees (US$): The license fee depends on the number of cores, modules, years and region. Below are a few price examples for single-group academic licenses in US$. For other institutions, use the Price Quote Form. ADF modeling suite: all modules + 1 GUI ADF only, including 1 GUI 4 host-locked cores 2700 US$ 4 host-locked cores 1350 US$ 16 floating cores 5400 US$ 16 floating cores 2700 US$ unlimited cores 9900 US$ unlimited cores 4950 US$ extra GUI 450 US$ extra ADF-GUI 225 US$ ADF-GUI only 450 US$ Discounts A 30% regional discount applies to Latin American countries, excluding Mexico Multi-year licenses are cheaper than multiple annual licenses Exchange rate discounts may apply to US$ prices Classroom, teaching-only licenses are available
Jaguar (http://www.schrodinger.com/Jaguar): Description: Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world chemical problems. Features: High performance:
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Jaguar proceeds much faster than conventional ab initio programs, making it possible to carry out many more calculations within the same time frame. Real-world systems: Jaguar scales well with molecular size, allowing it to be applied to larger, real-world problems without having to unrealistically reduce the size of the chemical system under study. Higher accuracy: Jaguar's performance advantage makes possible the application of higher levels of theory, resulting in more accurate energies and properties. Jaguar models important solvent effects by applying a self-consistent reaction field (SCRF). Chemical properties: Jaguar computes a comprehensive array of molecular properties including NMR, IR, UV-vis, VCD, pKa, partial charges, multipole moments, polarizabilities, molecular orbitals, electron density, electrostatic potential, Fukui functions, Mulliken population, and NBO analysis. Potential energy surface: Jaguar maps reaction coordinates between reactants, products, and transition states; Jaguar also generates potential energy surfaces with respect to variations in internal coordinates. Not free.
Turbomole (http://www.turbomole-gmbh.com/): Description in brief: It provides: •all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T)) •excited state calculations at different levels (full RPA, TDDFT, CIS(D), CC2, ADC(2), ...) •geometry optimizations, transition state searches, molecular dynamics calculations •various properties and spectra (IR, UV/Vis, Raman, CD) •fast and reliable code, approximations like RI are used to speed-up the calculations without introducing uncontrollable or unkown errors •parallel version for almost all kind of jobs •free graphical user interface Initially TURBOMOLE has been specially designed for UNIX workstations as well as PCs and efficiently exploits the capabilities of this type of hardware. Meanwhile TURBOMOLE runs on almost all kinds of
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hardware and systems, from standard Windows or MacOS Notebooks up to massivley parallel supercomputers from IBM, Cray, HP, SGI... Most users run TURBOMOLE on Linux PCs, either local multi-core systems or clusters. TURBOMOLE consists of a series of modules; their use is facilitated by various tools and a graphical user interface TmoleX. Almost all time consuming parts of TURBOMOLE are parallelized for SMP/multi-core systems and/or for clusters using standard MPI. Outstanding features of TURBOMOLE •Low memory and disk space requirements by usage of direct and semi-direct algorithms with adjustable memory and disk space: Run larger applications on existing hardware. •Full use of all finite point groups (unique feature in Quantum Chemistry: Exploit symmetry of all point groups like D5d, Oh, Ih,... get a speed up of up to 120 for Ih) •Efficient integral evaluation •Stable and accurate grids for numerical integration of DFT functionals •Various methods for ground and excited state calculations and properties My impressions: VERY versatile and efficient, flexible, fully parallelized, symmetry use can be really helpful. Not all DFT functionals may have direct algorithms for speeding up; calculations could be time-consuming because of this; input is somewhat cumbersome; full-electron basis sets are great but may make calculations run long. Pricing: Expensive.
VASP (https://www.vasp.at/): Description in brief: The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDTRPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
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In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method. To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle. Pricing: The fee for an academic licence to VASP5.2 is 4.000 Euro, the reduced fee for VASP4.6 is 2.400 Euro. My impressions: versatile and efficient (one can calculate surfaces, bulk phases, molecules in the gas phase), fully parallelized, but input/output is not very user-friendly, sometimes hard to understand what the problem is in if the calculation crushed.
Quantum Espresso (http://www.quantum-espresso.org/): Free analog of VASP. Unfortunately, the manual is not written very well, and sometimes it’s hard to compile it and make it run properly.
Wien2k (http://www.wien2k.at/): Description: The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 2000 user groups. WIEN2k consists of many independent Fortran90 programs, which are linked together via C-shell scripts. You can run WIEN2k using any www-browser and the w2web interface, but also by typing short specialized commands. The main tasks are: • Define your structure (cif-file import, spacegroup support, symmetry detection) • initialize (semi-automatic guided input generation) • run scf-cycle (with/without simultaneous optimization of atomic positions)
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• Calculate some properties ("Guided Tasks" in w2web) Calculated properties: •Energy bands and density of states •electron densities and spin densities, x-ray structure factors •Baders's "atoms-in-molecule" concept •total energy, forces, equilibrium geometries, structure optimization, molecular dynamics •Phonons, with an interface to K.Parlinski's PHONON program •electric field gradients, isomer shifts, hyperfine fields •spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling •x-ray emission and absorption spectra, electron energy loss spectra •optical properties •Fermi surfaces •LDA, GGA, meta-GGA, LDA+U, orbital polarization •centro- or non-centrosymmetric cells, all 230 spacegroups built in Fee and license This is a "group licence", which includes the source code and even further updates can be obtained free of charge. It can be used on as many computers as you like, but only by members of your "group". A "research group" is typically a research leader (Professor) with his postdocs + PhD students, eventually even people from another lab if these calculations lead to a COMMON PUBLICATION. A "group" is usually NOT the full department (Institute) or even the whole University/Company. The license belongs to the person named on the Registration form and can eventually even be taken with the person to a different location (but then of course Wien2k should not be used anymore on the old location). Commercial Users: The standard licence fee (in EURO) for industry and commercial users is € 4000,- . Governmental Labs: The reduced licence fee (in EURO) for Governmental Labs/Institutions is € 1000,- . Computing centers: Non-commercial computing centers will be considered as Governmental Labs (see above). Please make sure you read and accept the additional rules. Academic institutions: There is a small cover charge of € 400,- . My impressions: somewhat slow, but I used it in years 2004-2005, the older versions could be not optimized properly.
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Visualization Software MOLDEN (http://www.cmbi.ru.nl/molden/): SUMMARY: Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESSUS and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density. Either the spherically averaged atomic density or the oriented ground state atomic density can be subtracted for a number of standard basis sets. Molden supports contour plots, 3-d grid plots with hidden lines and a combination of both. It can write a variety of graphics instructions; postscript, XWindows, VRML, povray, OpenGL, tekronix4014, hpgl, hp2392 and Figure. Both Xwindows and OpenGL versions of Molden are also capable of importing and displaying of chemx, PDB, and a variety of mopac/ampac files and lots of other formats. Molden also can animate reaction paths and molecular vibrations. It can calculate and display the true or Multipole Derived Electrostatic Potential and atomic charges can be fitted to the Electrostatic Potential calculated on a Connolly surface. Molden also features an stand alone forcefield program ambfor, which can optimise geometries with the combined Amber (protein) and GAFF (small molecules) force fields. Atom typing can be done automatically and interactively from within Molden, as well as firing optimisation jobs. Molden has a powerful Z-matrix editor which give full control over the geometry and allows you to build molecules from scratch, including polypeptides. Pricing: Free. My impressions: VERY good, very versatile, allows you to build new species/modify current species using the Z-Matrix Editor; however, ‘manipulating’ with molecular orbital plots could be somewhat complicated and time-consuming. Otherwise – great!
Molekel (http://molekel.cscs.ch/wiki/pmwiki.php/Main/DownloadBinary): Molekel is a free and open-source multiplatform molecular visualization program. The program is developed and tested on the following platforms: •SuSE Linux 10.3, Fedora Core 8 x86 32bit •Red Hat Enterprise 4 x86 64bit
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•Microsoft Windows XP/2000 •Apple Mac OS X 10.4 Intel and PowerPC G5 Features: •Read molecular data from different file formats •Display molecules with different styles: ◦Spacefill ◦Ball and Stick ◦Ball and Wire ◦Stick ◦Backbone (Residues) ◦Ribbon (Residues) ◦Schematic (Residue) •Change atom and bond size •Read atom colors from file •Display dipole moment (for molecular formats containing this information) •Animate atoms using the trajectory and vibration information available in some file formats •Animate molecules read from multi-frame pdb and xyz files •Display arrows to show the speed and direction of motion of each animated atom •Animate molecular surfaces (while exporting amimation) •Perform distance and (dihedral) angle computations •Use a planar probe to visualize scalar fields (e.g. Electrostatic Potential) and display the value of the scalar field at a specific point in 3D space. •Visualize molecular orbital iso-surfaces optionally color-coded with Electrostatic Potential. •Visualize surfaces generated from density matrix optionally color-coded with Electrostatic Potential. •Visualize surfaces from grid data (in Gaussian cube format or read from ADF tape41 files) optionally colorcoded with Electrostatic Potential. •Smooth surfaces generated from grid data (Gaussian .cube) with Laplacian smoothing •Use grid data read from .cube files as molecular electrostatic potential to map onto SAS and SES surfaces •Compute Solvent Accessible Surface as iso-surface optionally color-coded with Electrostatic Potential. •Compute and display Solvent Excluded Surface, optionally using M.F. Sanner's MSMS program (highly recommended), get it here •Save print quality (>300 DPI) images
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•Export molecule to a number of molecular file formats •Export to POV (Experimental, through OpenBabel) •Export to TIFF, PNG, PostScript and PDF •Programmable shaders (GLSL) support •Visualization of radiation spectra (infra-red and Raman) •High-quality multi-pass rendering with anti-aliasing and correct rendering of multi-layered transparent surfaces •Blending of vibrational modes •Export high resolution images And more… My impressions: VERY good, very versatile, manipulating molecular orbitals and structures on-screen are even better than in Molden.
VMD (http://www.ks.uiuc.edu/Research/vmd/): VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. VMD supports computers running MacOS X, Unix, or Windows, is distributed free of charge, and includes source code. VMD is designed for modeling, visualization, and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. It may be used to view more general molecules, as VMD can read standard Protein Data Bank (PDB) files and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer.
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GaussView 5 (http://www.gaussian.com/g_prod/gv5b.htm): GaussView is the most advanced and powerful graphical interface available for Gaussian. With GaussView, you can import or build the molecular structures that interest you, set up, launch, monitor and control Gaussian calculations, and retrieve and view the results, all without ever leaving the application. GaussView 5 includes many new features designed to make working with large systems of chemical interest convenient and straightforward. It also provides full support for all of the new modeling methods and features in Gaussian 09. This brief introduction will give you a Quick Start to using GaussView 5 to investigate molecules and reactions with Gaussian 09. We invite you to try the techniques described here with your own molecules. Pricing: SITE AND SINGLE MACHINE LICENSE PRICES † GV4 All Supported Types license holders receive the upgrade price for any GV5 UNIX machine type. G09 INSTALLED ON SAME COMPUTER LICENSE TYPE NEW LICENSE
UPGRADE FROM GV4†
G09 INSTALLED ON DIFF. COMPUTER NEW LICENSE UPGRADE FROM GV4†
Site license for first machine type
$2,875
$1,850
$3,125
$2,100
Site license for each additional machine type
$1,150
$1,150
$1,400
$1,400
$875
$575
$1,125
$825
Single computer (machine serial # required)
PRICES FOR G09W LICENSES † Single computer upgrades require a valid G03W serial number. SITE AND SINGLE MACHINE LICENSE PRICES † Upgrades require valid GVW4 serial number. SINGLE COMPUTER LICENSES
NEW
UPGRADE FROMSERIAL G03W†
UPGRADE FROM G03W† MULTIPROCESSOR
Single-CPU (32-bit, serialonly) version
$1,150
$875
$875
Multiprocessor/core version (32-bit)
$1,725
$1,450
$1,300
Multiprocessor/core version (64-bit)
$2,875
$2,600
$2,450
SITE LICENSES FOR G09W
Multiprocessor/core version, 32- & 64-bit
NEW
$6,500
ADDITIONAL CHARGE FOR TCP LINDA LICENSE (FOR 32-BIT CLUSTER & LAN PARALLEL EXECUTION)
Each machine type
UPGRADES FROM PREVIOUS SITE LICENSES G03W SERIAL G03W MULTIPROCESSOR G09W 32-BIT
$5,925
$5,350
$750
NEW LICENSE
UPGRADE FROM SAME LINDA 7 MACHINE TYPE
$2,300
$1,850
