DrawMol 1.4.30

Description

Title:DrawMol
Version:1.4.30
Developer:UNamur
Category:Education
Sub category:Science
Downloads:7761

Rate 91% (Votes 2774)
  • .pkg
  • 5w82o_DrawMol_1.4.30.pkg
  • 21811 KB
  • MD5
  • 7d3c93b7a874ca3a2fd63f325225b26b
  • .zip
  • 2k213-DrawMol-1.4.30.app.zip
  • 17448.8 KB
  • MD5
  • 3c1dfbcf177d6fc7a69428f570ec9bf2
  • .dmg
  • q004c.DrawMol.1.4.30.dmg
  • 19629.9 KB
  • MD5
  • e4f234607f821095ae003dbaf6da8084

Comments (9)

Description

  • DrawMol is a powerful graphical interface to visualize and build molecular structures. Features - Build a molecular structure from scratch - Build a structure by clicking and dragging to add atoms and bonds. - You can then refine your structure in one click using UFF force field optimizationWhen building a structure, DrawMol can guess for you the type of bonds (single, double, triple or aromatic bonds) or you can force it by clicking on a bond. - Moreover, hydrogen atoms can be added automatically - Save your structure in xyz format or build a gaussian or gamess input file directly. - For Gamess, if the program is installed locally, you can even launch the job from DrawMol (in the background) and follow the progression of the job. - Paste directly a structure into the Cartesian Editor of DrawMolIt can recognize XYZ, Gaussian, Gamess, Turbomole and Z-matrix formats. - The Cartesian Editor can also be used to output the structure in any of these formats as well as to modify a given structure by adding/removing some atoms or by changing a given atom element. - Import a structure from ChemSpider database - Visualize molecular structure as well as molecular properties - Open XYZ, MDL molfile, Gaussian log, Gaussian fchk, Gamess log, Dalton out, Molpro out file formats. - In addition to the molecular structure, DrawMol can read various molecular properties (for now only available for Gaussian fchk file format): - Mulliken charges - Dipole moment - Polarizability and first-hyperpolarizability - Vibrational normal modes - Magnetic shieldings (NMR) - Molecular Orbitals from the basis set and LCAO coefficients - Visualize molecular properties: - Atom labels - Mulliken Charges - NMR chemical shifts - Dipole moment vector - Beta vector - Unit sphere representation of the polarizability and hyperpolarizability - Atomic displacements of a vibrational normal modes via vectors, spheres or even animation - Molecular Orbital isosurfaces - Open gaussian cube files and visualize isosurfaces of the stored date. - In addition, DrawMol provide some tools to: - Make two molecules or fragments to coincide with each other using a matching procedure (least-square approach) - Orient the Z axis of a molecule to be either perpendicular to a plane made by three or more atoms or going through two or more atoms using a least-square approach. - Save any structure - As a picture either in png, tiff, jpeg or dae (Collada) - As a movie for the animation of the normal modes - As a XYZ, CIF, PDB files - As a limol fileThis format is basically a HDF5 container (https://www.hdfgroup.org) that store all the molecular properties as well as the visualization preferences. - This file can be read by DrawMol but can also be parsed easily using the C, Fortran, Python, … and even dump (with lidump utility) into a ASCII file.

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