Software Directory

Tools for improving database searching with Blast. First use

MulBlast is small tool for rewriting of BLAST output file as multiple alignment file in MSF format. Easily compiled as an ANSI C program using either cc, gcc or c89 with any optimizer (O, O2, O3). The program is already compiled for HP-UX and IRIX running device and an exemple (luci_renre) is also provided.

Structure resolution. Version from Molecular Structure Corporation

MultiSimplex is a software for sequential experimental design and optimization, based on the simplex algorithms and fuzzy set membership functions. MultiSimplex is used to optimize scientific instruments in analytical chemistry and related disciplines . Succesful applications both in research and production. Description, manual and demo versions are available at the web site. Academic discount.

A parallel and general purpose computer algebra system

MxCuBE allows users to easily and simply interact with beamline hardware components and provides automated routines for common tasks in the operation of an ESRF synchrotron beamline at dedicated to experiments in MX.

Software for data acquisition, information management and remote access to macromolecular crystallography (MX) beamlines at the Canadian Light Source (CLS)

Manipulation language for modelling of nucleic acids.

For NaCl structures program to refine parameters in the harmonic approximation. refines individual thermal, scale, extinction parameters in NaCl type structures.

To refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in NaCl type structures.

Numerical software libraries

Parallel, object-oriented molecular dynamics program designed for high performance molecular dynamics simulations of large biomolecular systems.

for use in studying three-dimensional protein structures

Quantitative analysis (part of CCP14)

HRTEM images based on the multislice approximation. The program is quite flexible and supports input of structures, viewing of unit cells, calculation of images and diffraction patterns, various layout options.

A Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09, CRYSTAL) computational platforms.

nCNS is a patch for CNSsolve V1.1, combining for the first time, global X-ray crystallography, neutron crystallography and energy refinement with cross-validated maximum likelihood refinement. nCNS can therefore be used in an interoperable way for X-ray, neutron or joint X-ray/neutron analyses of biological macromolecules.

Collection of mathematical software, papers, and

Network Science software listings

calculates systematic absences in inelastic neutron scattering spectra, due to the phonon symetry.