CONFLEX Interface is Graphical User Interface used with CONFLEX. It aids in the creation of CONFLEX input files and analyze CONFLEX output files.
The main functions of the program are as follows

  • Open molecular files and display molecular structures.
  • Open calculation result files and display structures, spectra, etc.
  • Submit jobs to calculation programs installed locally or on a server.
  • Observation of interatomic distances, angles, etc.
  • Display molecular surfaces and orbitals using quantum mechanical calculation data

CONFLEX Interface Features at a Glance

Supported File Formats
  • MDL Mol file: .mol, .sdf
  • CONFLEX output file: .bso, .nmr
  • Multiple Structure file: .sdf, .mol2
  • SYBYL MDL2ファイル:.mol2
  • PDB file: .pdb
  • Crystal Structure file: .cif, .cmf
  • Gaussian Formatted Checkpoint file: .fchk
  • Cut & Paste from ChemDraw
Manipulate a Molecule
  • Automatic bond generation based on atom distance
  • Modify formal atomic charge
  • Modify bond order
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
Grahamimycin LUMO
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
Opt Dialog
Working with external programs
  • Perform calculations such as Gaussian
  • Support for job management systems
      PBS, Grid Engine, Platform LSF
Visualizing CONFLEX Results
  • Show calculation results summary
  • Show geometry labels for
    atom distance, angle, dihedral angle
  • Display of conformations after search
  • Vector display for normal modes
  • IR, NMR, CD, UV-Vis Spectrum display
  • Molecular orbitals and charge density iso-surface
  • Crystal Structure
Multi View