DrawMol
DrawMol
1.4.100

4.0

DrawMol free download for Mac

DrawMol

1.4.100
16 January 2020

Visualize and build molecular structures.

Overview

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.

What's new in DrawMol

Version 1.4.100:
Added:
  • A new menu QM New Input Builder for Mac OS 10.12 and later. Generate QM input file where the text is now in sync with the options on the left of the window. You can edit the text and the keyword related to the options on the left will be scanned and recognized (and highlighted) from the text. You can copy in the text view a previous QM file. The keywords will be recognized and you can update the coordinates to the coordinates of the new molecule by clicking on "Reset Coords". You can also start a QM file from scratch (without selecting or building a molecule). Note that this is still in beta.
  • A new menu QM Scan Mode Input Builder for Mac OS 10.12 and later: Generate QM input file with distorted geometry along one vibrational normal mode. You can edit the QM file with any keyword you want (not only those of the options on the left) and the coordinates will be replaced by the distorted ones for all steps. It uses the new QM input builder system introduced in the New QM Input Builder menu.
Fixed:
  • Bug fixes.

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