Shuangxing Dai wrote:
Dear all,
I was trying to modify the Shift option of electrostatic summation.
Mainly I want to modify the formulas of this electrostatic summation.
From the manual page 69, the modified non-bonded interactions, the
formulas about Shift is there. In the file /src/gmxlib/shift_util.c,
there are these formulas. So is this the only file for Shift? Since I
have added some printf lines to this file, I do not see the result when
I recompile and use Shift. I doubt whether this function was called to
do Shift. Or is there any other file related with the Shift method and
I need to change?
It won't be called... the routines in src/gmxlib/nonbonded/xxx are used.
The easiest way to experiment with changes to (nonbonded) interactions
is to use table potentials. See various sections of the manual.
Mark
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