CONFLEX Tutorials


CONFLEX is a program that performs conformation search, host-ligand coordination search, and crystal structure search of organic molecules based on molecular mechanics simulations. Furthermore, this program can predict normal vibrations, thermodynamic quantity, ultraviolet and visible light absorption spectrum, circular dichroic spectrum, and NMR coupling constant which are taking into conformational distribution.
This manual explains the various functions by actually calculating preexisting organic molecules.

Table of Contents

  1. How to execute CONFLEX
  2. Structure optimization and vibrational analysis
  3. AMBER force field calculation
  4. Customize force field parameters
  5. Conformation search
  6. Conformer clustering
  7. Host-Ligand coordination search
  8. Crystal structure optimization
  9. Crystal structure search
  10. Grouping of crystal structures
  11. Crystal surface analysis
  12. Solvation free energy calculation
  13. Calculation of water/octanol partition coefficient
  14. NMR coupling constant calculation
  15. CD/UV spectrum analysis
  16. Amino acid residue substitution function
  17. Dynamics simulation by dynamic reaction coordinate (DRC) method
  18. Optimization and conformation search by using Gaussian program