[gmx-users] Shift electrostatic summation
shuangxingdai at gmail.com
Mon Jul 6 17:01:27 CEST 2009
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.
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