[CP2K-user] [CP2K:19529] Protein in solution - Dipole Moment

['up201...@g.uporto.pt' via cp2k]

Dear CP2K community,

I am interested in measuring the dipole moment of a system which consists 
of a protein solvated in water and equilibrated in the NVT ensemble. The 
system is periodic in all directions to simulate the bulk solvent, under 
the assumption that the periodic image of the protein is far enough to 
avoid an electrostatic influence (common practice when simulating 
proteins). After doing some measurements of the dipole moment for a 
reactant and a transititon state structure of a reaction occuring at the 
active site, using as a REFERENCE_POINT the coordinates of an atom involved 
in the reaction and PERIODIC T, I noticed that the direction of dipole 
moment vector changes quite drastically (opposite direction), which is 
unexpected since the charge distribution remains virtually the same. Since 
the system is not truly periodic (proteins in aqueous solution are not 
periodic materials), I used PERIODIC F and now the dipole moment vectors 
are consistent. Thus, my question is: would it be correct to measure the 
dipole moment in this case with PERIODIC F, despite the cell definition 
being PERIODIC XYZ, or would it give an unphysical result?

Best regards,
Alex

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