The MoProSuite software has the following most important features:

• Multipolar (Hansen & Copppens) and spherical (IAM) models of atomic electron density to refine X-ray structures and charge distribution.
• Lest squares refinement with full matrix inversion or preconditionned conjugate gradients
• Isotropic, anisotropic and anharmonic modeling of atomic thermal motion
• Simple and powerful script language
• Restraints/Constraints on stereochemistry, thermal motion and charge density parameters
• Automated generation of local axes systems
• Automated generation of charge density symmetry and chemical equivalence constraints/restraints
• Automated geometrical constraints/restraints
• Electroneutrality constrain
• For protein crystals, correction of disordered solvent scattering by exponential scaling model or bulk methods
• Analysis tools (stereochemistry, charge density, hydrogen bonding, thermal motion)
• Crystal, molecular or fragments Electrostatic Potential computation
• Total, deformation, valence or multipolar (dipolar, quadripolar ..) electron density computation
• Topological analysis of electron density/ electrostatic potential/Laplacian: critical points, bond ellipticity, Laplacian, energy density Gcp, Vcp.
• Atomic basins and charge integration
• Electric field gradient
• Electrostatic interaction energy computation
• Refinement of Neutron and Electron diffraction crystal structure
• Several file format import/export for molecular structure definition (PDB, Shelxl, CIF…)
• Output Properties displayed in 2D plane, or given sampled on 3D grid (XPLOR or GAUSSIAN CUBE file formats)
• Computation of Hirshfeld surface and contact enrichment ratios
• Modeling of electron density by charged spherical real+virtual atoms
• Estimation of errors on charge density derived properties using the sample standard deviation method.