Download Ghemical 3.0.0 computational chemistry software

November 19, 2021| Chemist
Download Ghemical

Ghemical software free download is a computational chemistry software package and has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.

The chemical expert system is based on OpenBabel, which provides basis functionality like atom typing, rotamer generation and import/export of chemical file formats.

features of the Ghemical program:

  • Compute energy and gradient using :
    • quantum mechanical methods
      • Ab Initio methods provided by MPQC.
      • Semi-Empirical methods provided by MOPAC7.
    • molecular mechanics methods
      • all-atom MM methods (Tripos 5.2 + others).
      • coarse-grained MM for protein molecules [1] (work in progress).
      • optional distance constraints can be applied in MM calculations.
  • Options for studying a molecular system using :
    • Geometry Optimization.
    • Molecular Dynamics.
    • Conformational Searching :
      • Random Search.
      • Systematic Search.
      • Monte Carlo Search.
    • Other options for QM methods :
      • Stationary State Search.
      • Transition State Search.
      • Population Analysis.
  • Interfaces to external programs :
    • GAMESS.
  • Many file import/export features provided by OpenBabel.
  • OpenGL graphics presentations :
    • molecular graphics presentations :
      • Ball-And-Stick.
      • Van der Waals.
      • Cylinders.
      • Wireframe.
    • molecular editing tools :
      • add and remove atoms and bonds.
      • add or remove Hydrogens automatically.
      • sequence builder and identifier :
        • protein sequences.
        • nucleic acid sequences.
    • measurement tools for measuring :
      • distances.
      • angles.
      • torsions.
    • visualization options :
      • colored planes.
      • colored surfaces.
      • volume rendering.
      • protein ribbon models.
    • interactive graphing options :
      • Energy vs. torsion plot.
      • Energy vs. 2 torsions plot.
      • energy level diagram plot.
      • reaction coordinate plot.
  • “Project View” for viewing/editing the model and related information.
  • Text window for text-formatted output and logging, and a text command parser/interpreter.
  • Molecular Weight calculator.
  • MD Trajectory file viewer.

Download Ghemical


5/5 - (54 votes)
Categories: Chemistry Software

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