Hi, all,
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?
Hope I put my question clearly. Thank you in advance for suggestions and help.
Shuangxing Dai_______________________________________________
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