[gmx-users] how is the pulling force measured

kim2811 kmanibog at iastate.edu
Mon Apr 29 21:18:32 CEST 2013


I am not sure if I quite understand what reference group and pulling group
mean in COM pulling. For the version GROMACS 4.X, I specified in my .mdp
file the pull_ngroup = 1, and then I have my pull_group0 and pull_group1.
Am I right in saying that the pull_group0 is fixed and only the pull_group1
is pulled? Or are they simultaneously being pulled by two virtual springs?
If this is the case, how is the force output measured?

I will greatly appreciate any assistance on this matter.


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