Products Interface

CONFLEX Interface is Graphical User Interface used with CONFLEX. It aids in the creation of CONFLEX input files and analyze CONFLEX output files.

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Supported File Formats

  • MDL Mol file : .mol, .sdf
  • CONFLEX Output file : .bso, .nmr, .drc
  • Multiple structure file : .sdf, .mol2
  • PDB file : .pdb
  • Crystal structure file : .cif, .cmf
  • Gaussian Formatted Checkpoint file : .fchk

Manipulate a Molecule

  • Automatic bond generation base on atom distance
  • Modify formal atomic charge
  • Modify bond order
  • Cut & Paste from ChemDraw

Molecular Display

  • Line, Ball & Stick, CPK
  • Rotate, Translate and Zoom in 3D using mouse operations
  • Atom labels for element and serial number
  • Animate normal modes
  • Animate sequences of DRC trajectory

Prepare and Run CONFLEX Calculations

  • Create input file via setting dialogs interface
    • Search Limit (SEL) for conformation search
    • Solvent effect parameters
    • Space group(s) for crystal calculation
    • etc...
  • Save setting template
  • Easy setup for frequently used settings
  • Submit CONFLEX or Gaussian job, locally
  • Submit CONFLEX or Gaussian job over a network

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Work together with Job Manager

  • Univa Grid Engine
  • IBM Platform LSF
  • Open LAVA

Visualizing CONFLEX Results

  • Show calculation results summary
  • Show geometry labels for atom distance, angle, dihedral angle
  • Vector display for normal modes
  • IR, NMR, CD, UV-Vis Spectrum display
  • Molecular orbitals and charge density iso-surface
  • Crystal Structure