[gmx-developers] Improvement for user-defined potential electrostatic interaction

tweak stone stonetweak1301 at gmail.com
Wed Jun 26 01:34:35 CEST 2013

Hi gmx-developers,

When we use the user-defined potential (e.g. SOL and NA), we have to use
the tabulation potential table_SOL_NA.xvg for SOL and NA interactions, and
table.xvg (1/r, coulomb ) for SOL SOL, and NA, NA. However, I find that the
default algorithm for table.xvg electrostatics is cut-off.
Any hint for applying the PME algorithm for the table.xvg electrostatics?

By the way, the pme-user is NOT an option here, since only the real-space
is needed for  SOL NA.
That is to say, for SOL NA, the coulombtype is user, while for SOL SOL and
NA NA, I would like to use PME.

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