[gmx-users] Pull code errors

[Ayesha Fatima]

Dear All,
I am using Gromax 2019 and running an umbrella sampling for two proteins.
It is a simple pulling simulation. It is giving me the following error


ERROR 1 [file md_pull.mdp]:
  When the maximum distance from a pull group reference atom to other atoms
  in the group is larger than 0.5 times half the box size a centrally
  placed atom should be chosen as pbcatom. Pull group 1 is larger than that
  and does not have a specific atom selected as reference atom.


ERROR 2 [file md_pull.mdp]:
  When the maximum distance from a pull group reference atom to other atoms
  in the group is larger than 0.5 times half the box size a centrally
  placed atom should be chosen as pbcatom. Pull group 2 is larger than that
  and does not have a specific atom selected as reference atom.

Pull group  natoms  pbc atom  distance at start  reference at t=0
       1      9157      4579
       2       589      5113       0.300 nm          0.300 nm
Estimate for the relative computational load of the PME mesh part: 0.14

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Is there anything to be added in the pull code?

Thank you
Regards