Pharmacy E-books » chemistry softwares

Chemcraft

Madjackfrost — Wed, 07 Oct 2009 01:12:00 +0000

Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualization of computed results and preparing new jobs for the calculation. Chemcraft is mainly developed as a graphical user interface for Gamess and Gaussian program packages.

For working with other formats of calculations, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft does not perform its own calculations, but can significantly facilitate the use of widespread quantum chemistry packages. Chemcraft works under Windows and Linux (but the Linux version has some disadvantages).

The main capabilities of the program include:

Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca output files: representation of individual geometries from the file (optimized structure, geometry at each optimization step, etc), animation of vibrational modes, graphical representation of gradient (forces on nucleus), visualization of molecular orbitals in the form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g. TDDFT) spectra, possibility to show SCF convergence graph, and some other features;
Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, “dragging” atoms or fragments on the molecule’s image, utility for setting a point group, and other possibilities;
Producing publication-ready images of molecules in customizable display modes, containing required designations (labels, lines, etc);
Some additional utilities for preparing input files: visual construction of Z-matrixes, automatic generation of input files with non-standard basis sets, converting MOs read from an output file into the format of input file.

The program combines advanced graphical user interface and wholesome features designed for practical use. Chemcraft provides very detailed structured visualization of output files, based on dividing a file into separate elements and presenting them in hierarchical multi-level list; this feature allows one to easily analyze complicated files, such as scan jobs, IRC jobs, or multi-job calculations. The graphical engine of Chemcraft does not require any hardware acceleration.

HyperChem V8.0

Madjackfrost — Sat, 26 Sep 2009 07:19:00 +0000

HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program.

HyperChem 8 has been prepared to provide reliable computation in this new environment. In some cases, however, manufacturers’ graphics drivers (OpenGL drivers) have not proved to yet be up to the earlier standards of Windows XP. Where problems have been seen, installation of a new driver from the graphics card manufacturer has often eliminated any problem. To use HyperChem effectively, one should have a good graphics card and a compatible newer driver. Any graphics hardware should be sufficient to run HyperChem. However, inexpensive machines will often have graphics hardware, included on the motherboard, that results in relatively slow manipulation of large molecules, compared to that with a modern 3rd-party graphics card.

Third-Party Interfaces
New Batch Capabilities
Universal Use of Double Precision
Undo and Redo Capabilities for Model Building
Easy Access to Molecules via a Recent File List
Geometric Measurement Involving Points, Lines, and Planes
A Chemical Substituent Operation
Revised Toolbar with Easier Access to Model Building
Calculation of Entropies and Free Energies
Calculation of Heat Capacities
Calculation of Zero-Point Energies
Computation of Rate Constants
Computation of Equilibrium Constants
New Semi-empirical Method, RM1
Further Capabilities for MP2 Perturbation Energies
Separation of Configuration Interaction from Single Points
Display of Line Width Envelopes for IR and UV Spectra
Separation of MM-QM Capabilities from Current Selection

Chemcraft

CHEMIX School v3.50

Madjackfrost — Sat, 26 Sep 2009 04:52:00 +0000

CHEMIX School is an educational tool for learning chemistry. It is geared toward college-level chemistry, but is also appropriate for high-school students, chemists, and teachers. It is equipped with a periodic table containing history, 19 physical properties + number of stable isotopes, abundance, atomic mass, spin, resonance frequencies, relative receptivity, magnetic moment, quadropole moment and magnetogyric ratio for all stable isotopes.

Also included are physical properties of more than 2500 unstable isotopes such as: atomic mass, half-life, decay modes, decay energy, particle energy, particle intensities,spin and magnetic moment including decay trees for 600 decays. It is also equipped with a molecular 3-D viewer, calculator, curve fit, function plot, data manipulation, derivatives, definite integrals for one and two funcions, ternary phase diagram plotter, binary phase diagram plotter, trend plots of physical/chemical properties of the elements, spline interpolation, conversion table (temperature, pressure, energy, power, lenght and mass), solubility chart for inorganic compunds used in inorganic analysis, dictionary, and advanced calculators for molecules (Mol, mass and mass%), thermochemistry , electrochemistry, weak acid/base/buffers, acid-base indicators table, solubility (Ksp) and common ion effect calculator, gas equations, spectroscopy assignment tool (NMR H[1] C[13], IR and MS) and stoichiometry (chemical equation balancer that also balances chemical equations containing free electrons). Ability to insert colors and angled text in graphics. Hi resolution print and copy to clipoard. Chemistry lessons and problems are included. Both english and norwegian versions are available. Software for chemistry students (high schools, colleges) and chemists. Write and balance chemical equations interactive. Learn about elements, symbols, periodic table, weak acid and base, solubility product, nmr spectroscopy, ir spectroscopy, mass spectrometry, thermochemistry, electrochemistry, curve fitting, conversions, 3d viewer, symbols, atoms, formulas, elements, isotopes and more.

Chemical Reagent Calculator v2.0

Madjackfrost — Fri, 25 Sep 2009 14:20:00 +0000

This is a tool assisting laboratory technicians and scientists in preparing chemical reagents and solutions.
This program will calculate & instruct you in how to prepare…..

1. Molar solutions, by using built in atomic weights.

2. Percentage solutions from stock solutions.

3. Anhydrous solutions.

You can print out the instructions for your desired solution, as well as a label to fix to your preparation. You will find the program extremely simple to use with minimal training required. Making solutions has never been easier!