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? Thanks in advance. -- Shuangxing Dai
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