Current release - Linux for Chemistry V1
This is the first release of our massive collection of Chemistry
tools, all pre-built for the Linux operating system.
Features
- More than 1Gb of Chemistry software and documentation, prebuilt for Linux
- All applications tested with Redhat (7.1) and SuSE (7) distributions
- New GUI based installation, compatible with all modern Linux distributions.
- Searchable integrated on-line documentation covering all included packages
If you know of any packages which we should include, please
send us an email detailing the packages' functionality and the location
of an ftp site where they can be found.
Ordering information :
click here and then print the order form and send it to us with your payment,
or download a postscript version.
Contents :
Volume 1 contains
- /opt/lfc/runtime/dacapo-runtime.tar.gz - Ab initio molecular dynamics code, based on ultra-soft pseudopotentials.
- /opt/lfc/runtime/xtal-runtime.tar.gz - Xtal3.7 System of Crystallographic Programs
- /opt/lfc/runtime/gdpc-runtime.tar.gz - gdpc is a program for visualising molecular dynamic simulations
- /opt/lfc/runtime/gperiodic-runtime.tar.gz - Periodic table browser
- /opt/lfc/runtime/Qs-runtime.tar.gz - Queen of Spades. a n-dimensional, space-group general, molecular replacement program
- /opt/lfc/runtime/xnmr-runtime.tar.gz - Processing and simulation of exchange broadened NMR spectra SHAREWARE
- /opt/lfc/runtime/moldy-runtime.tar.gz - Molecular dynamics simulations
- /opt/lfc/runtime/RasMol-runtime.tar.gz - Molecular graphics Visualization tool
- /opt/lfc/encrypted/simloc.tar.Z.bin - detection of local similarities
- /opt/lfc/runtime/laueX-runtime.tar.gz - Laue diagrams
- /opt/lfc/encrypted/simulaid.tar.Z.bin - simulation setup utilites
- /opt/lfc/runtime/PyMol-runtime.tar.gz - Molecular Visualization toolkit
- /opt/lfc/runtime/fungimol-runtime.tar.gz - Fungimol is an extensible system for designing atomic-scale objects
- /opt/lfc/runtime/IMC-runtime.tar.gz - Iterative Mobile ClusteringMultiple-Site Ligand Binding to Flexible Macromolecules
- /opt/lfc/runtime/ARTwork-runtime.tar.gz /opt/lfc/runtime/ARTwork3-runtime.tar.gz - A materials simulation tool.
- /opt/lfc/runtime/Chemtool-runtime.tar.gz - Molecular drawing program
- /opt/lfc/runtime/ego_viii-runtime.tar.gz - A program to compute molecular dynamics trajectories.
- /opt/lfc/runtime/2dhf-runtime.tar.gz - 2 Dimensional Finite Difference Hartree-Fock Program
- /opt/lfc/runtime/XCombust-runtime.tar.gz - Elemental analysis
- /opt/lfc/runtime/fhi96md-runtime.tar.gz - molecular dynamics simulations and total-energy calculations
- /opt/lfc/runtime/CDA-runtime.tar.gz - Charge Decomposition Analysis
- /opt/lfc/runtime/WMOVIEC-runtime.tar.gz - WMOVIEC is a program that creates movies of atomic motion.
- /opt/lfc/runtime/vis5d-runtime.tar.gz - 3D viewer
- /opt/lfc/runtime/viewmol-runtime.tar.gz - Viewmol is an open source graphical front end for computational chemistry programs
- /opt/lfc/runtime/Vega-runtime.tar.gz - 3D molecular structure analysis
- /opt/lfc/runtime/ScientificPython-runtime.tar.gz - A collection of Python modules that are useful for scientific computing
- /opt/lfc/runtime/pepinsky-runtime.tar.gz - Pepinsky's Machine : an interactive, graphics-based Fourier synthesis program with applications in teaching and research
- /opt/lfc/runtime/modelfree-runtime.tar.gz - A program for optimizing {Lipari-Szabo model free} parameters to heteronuclear relaxation data
- /opt/lfc/runtime/chemeq-runtime.tar.gz - Chemical equilibrium calculator
- /opt/lfc/runtime/geomview-runtime.tar.gz - 3d viewer
- /opt/lfc/runtime/gramm-runtime.tar.gz - GRAMM is a program for protein docking
- /opt/lfc/runtime/lennard-runtime.tar.gz - Lennard-Jones simulation
- /opt/lfc/runtime/SIMREF-runtime.tar.gz - Simultaneous Rietveld Refinement with Multiple Powder Data Sets
- /opt/lfc/runtime/moscito-runtime.tar.gz - Molecular dynamics package
- /opt/lfc/runtime/CRK-runtime.tar.gz - Chemical resource kit
- /opt/lfc/runtime/PASTA-runtime.tar.gz - PASTA Toolkit, Protein ASsignment by Threshold Accepting
- /opt/lfc/runtime/MMTK-runtime.tar.gz - Molecular modelling toolkit Python
- /opt/lfc/runtime/MOIL-runtime.tar.gz - The MOIL modeling package simulates structure, dynamics, and function of biological molecules at the atomic level of detail.
- /opt/lfc/runtime/tessel2-runtime.tar.gz - A 3D compiler to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations.
- /opt/lfc/runtime/steric-runtime.tar.gz - A Program to Calculate the Steric Size of Molecules about a Point in terms of their Cone Angles and Solid Angles, as well as their total Volumes and Projected Areas
- /opt/lfc/runtime/ortep-runtime.tar.gz - Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations
- /opt/lfc/runtime/LOOPP-runtime.tar.gz - Learning, Observing and Outputting Protein Patterns
- /opt/lfc/runtime/asics-runtime.tar.gz - Analysis of single crystal spectra
- /opt/lfc/runtime/JChemPaint-runtime.tar.gz - JChemPaint is a Java 2 program for drawing 2D chemical structures
- /opt/lfc/runtime/BS-runtime.tar.gz - xbs ball-and-sticks plotting program
- /opt/lfc/runtime/dnd-runtime.tar.gz - lecular Visualization
- /opt/lfc/runtime/elf-runtime.tar.gz - A script for preparing ELF Electron Localisation Function files, using Gaussian's Wavefunction output.
- /opt/lfc/runtime/MEAD-runtime.tar.gz - Macroscopic Electrostatics with Atomic Detail
- /opt/lfc/runtime/Cn3D-runtime.tar.gz - NCBI structure viewer
- /opt/lfc/runtime/Simpson-runtime.tar.gz - Solid-state NMR simulation program.
- /opt/lfc/runtime/GraphEnt-runtime.tar.gz - Graphical Maximum Entropy modeller
- /opt/lfc/runtime/XITE-runtime.tar.gz - X-based Image Processing Tools and Environment
- /opt/lfc/runtime/big_mac-runtime.tar.gz - Configurational Bias Monte Carlo code
- /opt/lfc/runtime/Dino-runtime.tar.gz - Visualizing Structural Biology
- /opt/lfc/encrypted/maxwell.tar.Z.bin - multipole expansion for condensed phases
- /opt/lfc/runtime/discus-runtime.tar.gz - Simulate crystal structures and calculate the corresponding Fourier transform
- /opt/lfc/encrypted/atomc.tar.Z.bin - Monte Carlo simulation of atomic fluids in the T,V,N, T,P,N, or T,V,mu ensemble
- /opt/lfc/runtime/Fhkl-runtime.tar.gz - Computation of crystal characteristics
- /opt/lfc/runtime/SPDBV-runtime.tar.gz - Swiss PDB viewer
- /opt/lfc/encrypted/gibbs.tar.Z.bin - Gibbs-ensemble simulation with cavity-biased insertion
- /opt/lfc/runtime/kuplot-runtime.tar.gz - General purpose plotter
- /opt/lfc/runtime/SSIA-runtime.tar.gz - SSIA is a program for predicting the magnitude and orientation of a sterically induced alignment tensor from a solute's three-dimensional shape
- /opt/lfc/runtime/Raster3Druntime.tar.gz - 3D Molecular graphics rendering tool
- /opt/lfc/runtime/ballroom-runtime.tar.gz - A Molecular animation viewer
- /opt/lfc/runtime/MPQC-runtime.tar.gz - Massively parallel quantum chemistry toolkit
- /opt/lfc/runtime/ppovit-runtime.tar.gz - POV-Ray molecular raytracing
- /opt/lfc/runtime/XMolCalc-runtime.tar.gz - Molecular weight calculator
- /opt/lfc/runtime/gamma-runtime.tar.gz - A General Approach To Magnetic Resonance Mathematical Analysis
- /opt/lfc/runtime/vaspview-runtime.tar.gz - Scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package
- /opt/lfc/runtime/pdffit-runtime.tar.gz - Full profile structural least square refinement of the atomic pair distribution function
- /opt/lfc/runtime/ORAC-runtime.tar.gz - A molecular dynamics program to simulate solvated biomolecules
- /opt/lfc/runtime/ccsl-runtime.tar.gz - The Cambridge Crystallography Subroutine Library
- /opt/lfc/encrypted/mmc.tar.Z.bin /opt/lfc/encrypted/mmctests.tar.Z.bin - Monte Carlo program
- /opt/lfc/runtime/Xmakemol-runtime.tar.gz - A program for viewing and manipulating atomic/molecular systems
- /opt/lfc/runtime/Babel-runtime.tar.gz - A Molecular Structure Information Interchange Hub
- /opt/lfc/runtime/MOPAC7-runtime.tar.gz - Semi-empirical molecular orbital package
- /opt/lfc/runtime/Boost-runtime.tar.gz - C++ programming libraries
- /opt/lfc/runtime/Situs-runtime.tar.gz - A package for the docking of atomic resolution structures to low-resolution density maps
- /opt/lfc/runtime/nmrview-runtime.tar.gz - Visualization and analysis of NMR datasets.
- /opt/lfc/runtime/NAB-runtime.tar.gz - Nucleic Acid Builder
- /opt/lfc/runtime/MosView-runtime.tar.gz - Viewer for moscito simulations
- /opt/lfc/runtime/equiv-runtime.tar.gz - A program for the analysis and management of data collections from X-ray single crystal diffractometry
- /opt/lfc/encrypted/intocham.tar.Z.bin - onversion from InsightII to Charm, Amber, or Moil,
- /opt/lfc/runtime/Chooch-runtime.tar.gz - Calculation of Anomalous scattering factors from X-ray fluorescence data
- /opt/lfc/runtime/g3data-runtime.tar.gz - g3data is used for extracting data from graphs. In publications graphs often are included, but the actual data is missing. g3data makes the extracting process much easier.
- /opt/lfc/runtime/jana2000-runtime.tar.gz - Chrystallographic computing system
- /opt/lfc/runtime/DRAWxtl-runtime.tar.gz - Program to read crystallographic information such as unit cell, space roup, atom positions, and thermal ellipsoid parameters to generate POLYHEDRON, PHERE, ELLIPSOID and BOND geometry POV and VRML scenes.
All packages must now be
installed on a hard-disk prior to use. Installing the full set of
LfC packages would occupy about 2 Gb.
Some packages need to install system files
and we recommend that you use the 'root' account for installation, and then
chown the /opt/lfc directory tree to your regular user account afterwards.
The first step of the LfC installation is to choose where you
wish to load the packages and then either
- mount a partition as /opt/lfc if you will be using the entire parititon for LfC
e.g.
mkdir /opt/lfc
mount /dev/hda3 /opt/lfc
or
- create a link /opt/lfc which points the base directory for your
LfC packages. e.g
ln -s /mydisk1/tools/chem /opt/lfc
Recommended installation procedure
- Prepare your disk for LfC packages (see above)
- Load the 'lfc-basic' package
- Browse the on-line documentation and decide which other packages to install
- Install other packages
Please refer to the installation manual for detailed
instructions covering specific packages. This is available in
a variety of formats in the 'install' directory on the cdrom,
and can be downloaded in :
To preview the facilities available, start by installing the 'lfc-basic'
package which contains the browsable documentation files for all
packages, or simply browse them directly from the cdrom (html directory).
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Although many packages CAN be manually unpacked and placed in
any location (using tar directives), we recommend that you use the
provided GUI program to ensure compatability with future releases
of 'Linux for Chemistry'.
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