[gmx-users] What is the purpose that we make the bond constraints?

[Chih-Ying Lin]

Hi
All atoms are connected by the covalent bonds and all atoms are
constrainted by the force field.

Why do we need the bond constraints?
What is the purpose that we make the bond constraints?
I read the manual but could not answer the question by myself.


How do the following parameters work?
; OPTIONS FOR BONDS
constraints              = all-bonds
constraint-algorithm     = Lincs
unconstrained-start      = yes
lincs-order              = 4
lincs-iter               = 1
lincs-warnangle          = 30


Thank you
Lin