Introduction
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
- How to execute CONFLEX
- Structure optimization and vibrational analysis
- AMBER force field calculation
- Customize force field parameters
- Conformation search
- Conformer clustering
- Host-Ligand coordination search
- Crystal structure optimization
- Crystal structure search
- Grouping of crystal structures
- Crystal surface analysis
- Solvation free energy calculation
- Calculation of water/octanol partition coefficient
- NMR coupling constant calculation
- CD/UV spectrum analysis
- Amino acid residue substitution function
- Dynamics simulation by dynamic reaction coordinate (DRC) method
- Optimization and conformation search by using Gaussian program