Products What's New

CONFLEX 8 What's New

NEW in CONFLEX 8 Rev.C (June, 2020)

  1. Parameter setting for NMR 3J coupling constant calculation
    • NMR 3J coupling constant calculation by using Karplus equation and setting parameters is available.
    • It is possible to obtain 3J coupling constant between arbitrary atoms.
  2. Clustering of molecular crystal structures
    • Structures obtained by crystal search can be grouped based on similarity of powder
      X-ray diffraction pattern. Polymorphic structures close to a crystal structure can
      be easily found.
  3. Enhancement of crystal structure optimization
    • Crystal structure can be optimized while fixing structure and position of specified molecule(s).
  4. Parameter customization for PPP calculation

  5. Hardware Requirements:
    • Newly supported platform from CONFLEX 8 Rev.C are highlighted in red.
      Windows: 8.1, 10 (32bit, 64bit)
      Mac: macOS 10.13, 10.14
      Linux: CentOS 6.6-6.10, 7.2-7.6, 8.0
      Linux・Interface: CentOS 7.2-7.6,

NEW in CONFLEX 8 Rev.B (March, 2019)

  1. Partially constrained geometry optimization and conformation search
    • Geometry optimization with specifying atoms to be fixed is implemented.
    • It is also possible to perform conformation search with that restriction.
  2. Similarity calculation of powder X-ray diffraction patterns
    • Crystal structures found by crystal search can be ranked by similarity between experimental and calculated powder X-ray diffraction patterns.
  3. Hardware Requirements:
    • Newly supported platform from CONFLEX 8 Rev.B are highlighted in red.
      Windows: 7, 8.1, 10
      Mac: macOS 10.12, 10.13
      Linux: CentOS 6.6-6.9, 7.2-7.5

NEW in CONFLEX 8 Rev.A (March, 2018)

  1. Dynamic Reaction Coordinate (DRC)
    • The molecular dynamics calculation using a vibrational frequencies and normal modes.
    • DRC is applicable to simulation of coordination change for a system with multiple molecules, or conformation change of large molecule, etc...
  2. Invoking external program (Gaussian 09, 16) for geometry optimization and conformation search.
    • If Gaussian program is installed to a computer with CONFLEX program, a user can specify to invoke Gaussian program for geometry optimization.
    • CONFLEX can now handle molecules without Force Field parameter(s) or electronic state which classical mechanics cannot treat.
  3. Achieved high-efficient crystal optimization with OpenMP method.
    • Speed-up calculation of inter-molecular interaction energies with parallel treatment using OpenMP.
  4. Achieved high-efficient crystal structure searching with hybrid OpenMP/MPI method.
    • Implemented hybrid OpenMP/MPI method during crystal structure searching.
    • CONFLEX 8 can parallelize crystal structure search with MPI method and crystal structure optimization with OpenMP method all together.
  5. Speed-up determining time of conformation to keep using their dihedral angles (CHECK=TORSION).

  6. Revised atomic weight used in calculation.
    • B. Pfeiffer, K. Venkataramaniah, U. Czok, C. Scheidenberger, "Atomic mass compilation 2012",
      Atomic Data and Nuclear Data Tables, 2014, 100, 403-535.
  7. Hardware Requirements:
    • Newly supported platform from CONFLEX 8 Rev.A are highlighted in red.
      Windows: 7, 8.1, 10
      Mac: macOS 10.11, 10.12
      Linux: CentOS 6.6-6.9, 7.2-7.4

CONFLEX Interface 8 What's New

NEW in CONFLEX Interface 8 Rev.C (June, 2020)

  1. Screen division
    • Conformations or crystal structures are displayed in each divided screen.
  2. Superimposing
    • Superimposing the multiple conformations based on specified atoms and displaying it.
  3. Sorting the list in property dialog

  4. Animation of the result of DRC calculation

  5. Acceleration of loading crystal search result file containing a large amount of structures

  6. Acceleration of graphic display by GPU (OpenGL 3.3 or later is required)

NEW in CONFLEX Interface 8 Rev.B (March, 2019)

  1. Fit all conformers to minimize RMSd
  2. Superpose selected conformers
  3. Support PBS Pro for job scheduling
  4. Performance Enhancements
    • Atom labeling is improved using GPU
  5. Spectra Analyzer Enhancements
    • Optimizes a chart resolution according to zoom level
    • Support X-ray diffraction spectrum
    • Support to load experimental X-ray diffraction spectrum
    • Labeling capability

NEW in CONFLEX Interface 8 Rev.A (March, 2018)

  1. Enhancement of graphic display
    • Enhanced performance using OpenGL Shading Language
    • Animation display for vibrational mode
    • Movie display for DRC calculation
    • Display of crystal surface defined by h, k, l indices
    • Line display of molecule
    • (Mac) Support Retina display
  2. New Control Toolbar
    • Toggle XYZ coordinate axis display
    • Toggle unit box display of crystal
    • Set the cell replication number to display
    • Control button of animation (play, stop, frame-by-frame)
    • Animation speed control
    • Magnification of vibrational animation
    • Transparency of molecular surface display
    • Electron density to define the size of molecular surface
  3. New dialogs for calculation setup
    • Host - Ligand Search
    • DRC
    • External program invoking
    • OpenMP/MPI hybrid parallel
    • Simplified crystal space selection page
  4. Enhancement for PDB file reading
    • When you load PDB file containing amino acids or nucleic acids, Interface should add missing atoms.
  5. Geometry labels for atom distance, bond anble and torsion anble
    • Watch List feature for geometry labels
    • Label for atom distance, bond angle and torsion angle label between unbonded atoms
    • Labels between molecules inside crystal
    • Multiple labels display
  6. Changed the preference file path
    • For security purpose, changed the preference file path from registry or inside Application package to the followings:
      • Win: FOLDERID\_RoamingAppData/
      • Unix: $HOME/.config/
      • Mac: $HOME/.config/

CONFLEX 7 What's New


CONFLEX&Interface 7D was released worldwide in August, 2016.

  1. Calculate sum of interaction energies in hemispherical crystal
    • CONFLEX can calculate sum of interaction energies in hemispherical crystal with respect to a molecule 'in' or 'on' a crystal plane specified by Miller indices.
    • It is useful for the energy analysis regarding crystal plane such as dissolution,sublimation, and so on.
  2. Performance improvement for crystal structure search (Parallel CONFLEX)
    • The method of parallel computation for the crystal structure search is implemented that geometry optimizations of crystal structures are distributed over multiple threads. (ONLY for Parallel CONFLEX)
    • The performance of parallel computation for crystal structure search is vastly improved.
  3. Change the definition of crystal energy
    • The definition of crystal energy is changed to improve the accuracy.
  4. Support for MOL2 file format
    • CONFLEX now support MOL2 file format for direct CONFLEX calculation.
  5. Expanded torsion interaction
    • CONFLEX can treat the higher order of torsion interaction term up to 6 dimensions.
  6. New keyword for fixed E-Z torsional configuration
    • The keyword that fixed E-Z torsional configuration can be released is available during conformation search.
  7. Hardware Requirements:
    • CONFLEX 7D runs on:
    • Windows: 7, 8.1, 10 (32/64bit)
    • Mac: OS X 10.9-10.11
    • Linux: CentOS 6.5-6.8


CONFLEX&Interface 7C was released worldwide in October, 2015.

  1. Host-Ligand Coordination Search
    • The stable position and orientation of a molecule or an ionic species relative to other molecule(s) can be found by this function. It is useful for specifying the stable structure of dimers or complex molecules.
  2. Parallel CONFLEX for Windows
    • MPI parallel calculation of conformation search and crystal structure optimization are available on Windows (Parallel CONFLEX is required).

NEW in Interface 7C (Interface is now included in CONFLEX)

  1. User can change Search Limit setting inside Basic Settings dialog.
  2. User can setup Gaussian calculation and submit job to local machine.
  3. The new application Scheme Editor can modify settings of Basic settings dialog.
  4. The new application Spectra Analyzer can synthesize multiple spectra of conformers calculated by Gaussian application.
  5. User can rotate molecule by entering the desired angle value.
  6. Display molecule shape information inside the object inspector dialog.
  7. Display vibrational spectra in orientation anisotropic way.
  8. The local Parallel CONFLEX execution is supported on Windows multi-core machine.
  9. Platform LSF is supported as job scheduler.
  10. Hardware Requirements:
    • CONFLEX 7C runs on:
    • Windows: 7, 8.1 (32/64bit)
    • Mac: OS X 10.8-10.10
    • Linux: CentOS 6.1-6.6, 7.0, Ubuntu 12.04.3, 14.04


  1. User modifiable force field parameters
  2. Crystal structure optimization includes external pressure conditions (only for triclinic, monoclinic, orthorhombic)
  3. Table view of conformation lists
  4. Enhanced isosurface view
  5. Supports the Platform LSF Job Scheduler
  6. Includes Scheme Editor which enables users to define calculation templates
  7. Plots spectra for IR, UV/Vis, UV/CD, NMR Peak Patterns
  8. Hardware Requirements:
    • CONFLEX 7B runs on:
    • Windows: 7, 8.1 (32/64bit)
    • Mac: OSX 10.6, 10.7, 10.8, 10.9
    • Linux: CentOS 6.1-6.5, Ubuntu 12.04.3


  1. Crystal Structure Searching and optimization
  2. Simulation of Powder Diffraction Patterns
  3. Can be launched from ChemOffice products

CONFLEX 6 What's New


  • Crystal packing of conformers
  • Replace amino acid residues
  • Solvent Effect
    CONFLEX can now calculate the energy using the Generalized Born solvent model (GB/SA).
  • Force Field options
    • Quasi-Interaction
      Users can add the quasi-interaction effect to the force field. Users can also include additional restraints to specify the structural information.
    • Point Charge
      Users can define the point charge on each atom. For Gaussian users, one can apply the partial charge calculated by Gaussian, and estimate the electrostatic interactions.
  • Structure Optimization options
    • Switch between FAST and PRECISE Structure Optimization
    • Convergence and Iteration
      Users can specify the convergence criteria and iteration count for each optimization method.
  • Conformation Search Option
    CONFLEX recognizes the R/S configurations of chiral atoms and E/Z of double bonds. Users can now add your own absolute configuration of atoms.
  • Peptide Bond Option
    CONFLEX recognizes the rotatable bonds and add these to the stepwise rotation list. Users can exclude the peptide bonds(CO-NH), phi-psi bonds (CONH-Ca-CONH) or side chain bonds from a stepwise rotation list.
  • Normal Mode Dynamics Analysis
    By combining multiple vibrational mode, CONFLEX analyzes molecular dynamics. This enables users to analyze a reaction or folding path etc.