<div dir="ltr">Dear all,<br><br>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. <br>
<br>Many thanks.<br><br>Best regards,<br>Aldi <br></div>