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DrawMol for Mac v1.4.45

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  • 1 次评分 553 次查看 10 次下载
  • 分类:教育效率
  • 标签:
  • 时间:2019年07月08日 更新 文件大小: 21.4 MB
  • 开发商:UNamur
  • 支持类型:Mac 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…

v1.4.45版本新功能


Version 1.4.45:

  • Can read the geometry from Mopac QM files
  • QM Scan Input Builder: fix an issue when doing a 2D or higher scan with parameters that involve the displacement of the same atom. Add verification to check that the parameter asked are indeed those on the molecular structure + Iteratively move the atoms for each parameter to converge to the correct displacements if several parameters try to move the same atoms. Show an alert if this procedure fails and therefore that no molecular structure can be obtained with the asked parameters due to their entanglement.
  • FCHK file with normal modes: fix a crash introduced since the end of May

…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 v1.4.45 10 2019-07-08 Universite de Namur ASBL 商店下载
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