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<DIV><FONT size=2 face=Tahoma>Hi, all,<BR> I was wondering how
to add another electrostatic summation method--Wolf summation into Gromacs. Wolf
summation is a treatment for summation of Coulombic energy. Since the formula of
total potential energy for each ion is known, how to add this into Gromacs?
According to Chapter 7, I should give the f(x) and f'(x). The formula of f and
f' depends on the neighbours and varies from ion to ion, and I can not give f
and f' without calculation. Since Wolf method uses the same error function as
Ewald summation, it might be easier and possible to implement Wolf into Gromacs.
If so, which files need to be modified? <BR>Hope I put my question clearly.
Thank you in advance for suggestions and help.<BR>Shuangxing Dai</FONT></DIV>
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