[gmx-users] PME parameter in GROMACS

aldi asmadi aldi.asmadi at gmail.com
Sun Jan 30 13:18:41 CET 2011

Dear all,

I would like to know if there is a way in GROMACS to find or specify the
value of kappa (or Ewald coupling/splitting parameter) for the PME technique
that we use in our simulation. In my case, I would like to perform
simulations with a specified kappa value and a grid size of A x A x A for
the PME parameter.  If I understand it correctly, the grid can be specified
by the following in GROMACS: fourier_nx = A, fourier_ny = 6, and fourier_nz
= A.  For the kappa, I could not find any information about it so far from
the manual or our mailing list.

Many thanks.

Best regards,
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