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DrawMol for Mac v1.4.40

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  • 1 次评分 528 次查看 9 次下载
  • 分类:教育效率
  • 标签:
  • 时间:2019年06月16日 更新 文件大小: 21.4 MB
  • 开发商:UNamur
  • 支持类型:OS X 10.10 or later
  • 支持语言:英文等

来自Mac App Store官方介绍


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.

…更多…

v1.4.40版本新功能


Version 1.4.40:

  • Show info on the unit cell if any in the view mode
  • Read MP2 energy in gaussian log files
  • Cartesian Editor: can ask to copy the information about the unit cell to the new molecule

…更多…

相关截图 图片数: 4 张(点击图片查看大图)

  • DrawMol for Mac
  • DrawMol for Mac
  • DrawMol for Mac
  • DrawMol for Mac

下载列表 文件数: 1 文件大小: 21.4 MB举报

  DrawMol for Mac (链接无效或不能下载请点击反馈给我们)
文件名 版本 下载次数 上传时间 上传者 操作
1. Mac App Store官方下载 价格:¥163元 v1.4.40 9 2019-06-16 Universite de Namur ASBL 商店下载
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