[gmx-users] Constraints and Energy Minimization

[Eric Smoll]

Hello Gromacs Users,

I am studying a forcefield where certain bond force constants were not
specified because the associated bond lengths were "constrained." What do I
need to do to run a simulation that is consistent with the way this
forcefield was designed? Will LINCS constraints satisfy this requirement
faithfully?

In a molecular dynamics workflow, when are constraints best introduced? For
example, should constraints be used during energy minimization?

Best,
Eric