Dear Gromacs Users,
I am performing an all-atom simulation of protein ligand complex in
lipid bilayer , but after around 100ns, I see that the protein started
moving in one dimension in the lipid bilayer that is it is not in the
centre, I want the position of the protein fixed through out the
simulation, so pl suggest regarding this..
and is it ok if I increase the position restraints for the protein by
changing the values of forces on x y and z dimensions in the posre.itp
file (below) of the protein, and if so how much can i increase the
force, so that i doesnot effect the simulation.
[ position_restraints ]
; atom type fx fy fz
1 1 2000 2000 2000
5 1 2000 2000 2000
7 1 2000 2000 2000
10 1 2000 2000 2000
13 1 2000 2000 2000
14 1 2000 2000 2000
18 1 2000 2000 2000
19 1 2000 2000 2000
20 1 2000 2000 2000
21 1 2000 2000 2000
23 1 2000 2000 2000
26 1 2000 2000 2000
29 1 2000 2000 2000
32 1 2000 2000 2000
33 1 2000 2000 2000
34 1 2000 2000 2000
35 1 2000 2000 2000
37 1 2000 2000 2000
40 1 2000 2000 2000
Thanks in advance,
Ram
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