Search Results for "molecules"
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7 programs for "molecules" with 2 filters applied:
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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Crygr
Compare and visualize charge densities from various file formats.
This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP... -
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NanoCap
Carbon Fullerene and Capped Nanotube Generator
NanoCap is a generic application for the construction of low energy fullerene and capped nanotube structures. It provides an ideal tool to accompany the study of finite carbon molecules using computer simulation. The implementation involves a standalone application which includes a GUI and allows for dynamic visual inspection through 3D rendering. In addition, the NanoCap core libraries can be used in custom Python scripts that enabled the user to produce structures in bulk or to include... -
Red Hat Enterprise Linux on Microsoft AzureRed Hat Enterprise Linux (RHEL) on Microsoft Azure provides a secure, reliable, and flexible foundation for your cloud infrastructure. Red Hat Enterprise Linux on Microsoft Azure is ideal for enterprises seeking to enhance their cloud environment with seamless integration, consistent performance, and comprehensive support.
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Animp is an OpenGL program to display movies of particles in motion where the movies are produced by adding calls to animp library routines to simulation code written in either C++ or Fortran. Animp can also display molecules read from PDB files.
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EasyChem is designed to draw chemical molecules in an intuitive way, with a very high quality (designed for book-publishing). Exporting is done to various formats (PostScript, Fig, LaTeX, etc.) to help you integrate your drawing in any software you use.
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A package of programs for performing extended Hueckel calculations on molecules and solids and visualizing the results. Visualization functionality for some quantum packages (ADF and LMTO) is also provided.
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