GridMol

A Molecule Visualizer and Builder by SCCAS


Overview:

A typical application of SaaS (Software as a Service) for molecular modeling and visualization.

An extensible tool for building a high performance computational chemistry platform in the grid environment.

Provides computational chemists one-stop service for molecular modeling, scientific computing and result visualization.


Features:

  • Technical Characteristics
    • Browser/Server Architecture
    • Java/Java 3D Based
    • OS Independent
  • Molecular Visualization
    • support various formats(xyz,pdb,gjf,mol2 etc.)
    • provides various display modes
    • showing "alive" molecule(translation, rotation, zoom, animation)
    • molecular structure information


  • Molecular Modeling
    • add atom/radical from periodic table or radical table which is very extensible with easy configuration.
    • modify bond type, bond length, bond angle, dihedral angle, etc.
    • prepare inputfiles for fragment-based linear scaling computation methods: MFCC, FMO


  • Result analysis
    • support Guassian log file
    • calculation summary
    • vibration animation
    • specturm analysis: IR, Raman, VCD, etc
    • visualize analysis on molecular structure change: OPT,IRC,etc


  • Job submission
    • integrated onto CNGrid(China National Grid) and SCGrid(Scientific Computing Grid)
    • job submission
    • job status monitoring


User's Manual:


Starting GridMol in different OS Systems:


Contact us:

gridmol@vlcc.cn