[gmx-users] What is the purpose that we make the bond constraints?
chihying2008 at gmail.com
Fri May 22 16:17:05 CEST 2009
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
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