Crystallographic resources

Crystallographic software list

Browse by initial letter: A B C D E F G H I J K L M N O P Q R S T U V W X Y Z [Other] or search for a software package

NAB Manipulation language for modelling of nucleic acids.
NACL To refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in NaCl type structures.
NACL For NaCl structures program to refine parameters in the harmonic approximation. refines individual thermal, scale, extinction parameters in NaCl type structures.
NAG Numerical software libraries
NAMD Parallel, object-oriented molecular dynamics program designed for high performance molecular dynamics simulations of large biomolecular systems.
NAOMI for use in studying three-dimensional protein structures
NBS*QUANT85 Quantitative analysis (part of CCP14)
NCEMSS 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.
NCImilano 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 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.
Netlib Collection of mathematical software, papers, and
NetSci Network Science software listings
NEUTRON calculates systematic absences in inelastic neutron scattering spectra, due to the phonon symetry.
Neutron Scattering Software Neutron Scattering Software
NeXus API which works with the NeXus Data Definition Language. Nexus is a portable data exchange format for neutron and X--ray scattering.
NeXus A description of the NeXus data format for X-ray and neutron scattering and muon spectroscopy
Nika A free open-source Igor Pro-based program for reduction of two-dimensional scattering data from area-detector small- and wide-angle scattering instruments to one-dimensional lineouts.
NMRFIT Simulation of short-range Al/Si order in framework
NOC For protein structure model-building, visualization, validation and analysis ... Auto-fit residues' side-chain against density data (experimental function) - Solid surface creating and electrostatic potential, hydrophobic force coloring - Hardware stereo view supported - Side by side stereo view
NOCHAOS A program for fast building of distance-constrained starting configuration files for RMCA modelling.
NOPT Program for optical-activity calculations.
NoSpherA2 Interface for refinements in olex2.refine (cctbx) using any type of non-spherical scattering factors. Includes interface for many QM codes to calculate wavefunctions on the fly for tailor-made scattering factors and partitioning. Also provides tools to calculate many properties available from the wavefunctions used and visualize them.
NSXTool NSXTool is a software for reducing single-crystal data. It implements in a single application all the steps necessary for integrating the intensities of Bragg's peaks prior to structure determination. Some of the key features already implemented are fast data reading, peak search, peak indexing, UB matrix determination, instrumental offsets refining, space group determination, absorption correction, and peak integration. It is made of a core library written in C++ with a GUI written in Qt and a Python API. A special care was brought to design a generic enough core library for integrating easily any instrument through a simple user-defined configuration file. The project was started at the ILL, Grenoble, France in 2013 (Eric Pellegrini and Laurent Chapon) and became a collaborative project with FRMII, Munich, Germany since 2016 (Jonathan Fisher, Alexander Schober and Joachim Wuttke).
Nuages Reconstructing the 3D surface of an object of which only cross-sections are available.
Nucleic acid Nucleic acid sequence interpretation
NUCPLOT NUCPLOT is a program which generates schematic diagrams of protein-nucleic acid interactions. The program automatically identifies these interactions from the 3D atomic coordinates of the complex from a PDB file and generate a plot that shows them in a clear and simple manner.
NXFit For simultaneously fitting X-ray and neutron diffraction pair-distribution functions to provide optimized structural parameters
nxs nxs is a program library of routines for calculating neutron scattering and absorption cross sections on the basis of crystal structure descriptions. Available on request from author.