[gmx-users] Dielectric Constant: Theory and Implementation

Iman Ahmadabadi imanahmadabadi75 at gmail.com
Wed Apr 4 21:45:57 CEST 2018

Dear Gromacs Users,

In determining the dielectric constant of water, in some similar systems that
their difference for example is in the length of the box in z direction, I
get different and also physically wrong results e.g non consistent values
between <Mz^2> ,  <Mx^2>, and  <My^2> and also in average volume over run, and
because of this, I'm going to read about the details of the procedure and
theory that gromacs calculates the dipole moments of molecules to
determining the dielectric constant and related parameters (e.g average
volume over run, <M> and <M^2> in each direction) but I cannot find the
reference or paper that these things have been explained there. May you
help me in this regard?


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