[gmx-users] Constraining to fixed position

"Martin Höfling" martin.hoefling at gmx.de
Fri Oct 12 10:25:36 CEST 2007

Hi there,

Maybe somebody has a hint what I did wrong there: I wanna constrain the com of a protein to a fixed position in the box (e.g. to com_t0)?

I tried...

runtype = constraint
reference_group = Protein
reftype = com_t0
pulldim = Y Y Y
constraint_direction = 1.0 1.0 1.0
ngroups = 1
group_1 = Protein

As far as i understood chapter 6, this should constrain the position between com-Protein and com_t0-Protein, means initial Position.

but forces are 0.0 and the protein can move freely in the box. Did i miss sth?

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