文档介绍：环己烷的构象
Hyperchem
Draw Cyclohexane
addH&modelbuild
geometry optimization
select all H delete
select two C-C
Select-name selection-plane
Select other two C-C -Edit-reflect
Add Hydrogens
Compute-molecular dynamics-
Heat time starting temperature 300K
Run Time 2ps simulation temperature 6000K
Cool time 1ps final temperature 300K
Temperature step 60K
Proceed
The Configuration turn back to Chair conformation
硝苯地平的构象
Draw Nifedipine
addH&modelbuild
geometry optimization
Compute-molecular dynamics-
Heat time starting temperature 300K
Run Time 2ps simulation temperature 800K
Cool time 1ps final temperature 300K
Temperature step 30K
Proceed
Improper torsion of atoms2-1-6-7 is -°, which is nearly vertical
乙酰胆碱的构象搜寻
Draw acetylcholine
addH&modelbuild
geometry optimization
select three bonds
Torsion angle of atoms4-5-6-7 is -°