Shuangxing Dai wrote:
Thank you for your help. Yes, when I found the user define part for
electrostatics, I hope I can use this part since the analytic form of my
potential is known. However, since there is a self energy term exist and
then the whole energy cannot be decomposed to pair interactions because
I cannot specify how much to each pair since the number of neighbours is
unkown. That is why I am confused. So I still need an new electrostatic
summation similiar to shift, not just a new pair interaction.
The number of neighbours is known at run-time. However, I still don't
see why this matters - see
http://www.gromacs.org/pipermail/gmx-users/2009-March/040830.html
And I cannot understand/find how the force for Shift electrostatic
summation is calculated in force.c since there is no formula for force
found. Or I find the wrong place? And if I want to modify the force
formula for Shift, where is it?
Look in the nonbonded kernels - like I said in the above post and
previously.
Mark
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