DrawMol is a powerful graphical interface to visualize and build molecular structures.
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):
Polarizability and first-hyperpolarizability
Vibrational normal modes
Magnetic shieldings (NMR)
Molecular Orbitals from the basis set and LCAO coefficients
Visualize molecular properties:
NMR chemical shifts
Dipole moment 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
Fix a crash in the QM Scan input builders introduced in the previous release.
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