Shuangxing Dai wrote:
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.
If you have a functional form that depends only on pairwise distance and
two atom types, then you can use the GROMACS table lookup machinery.
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.
Evaluating erfc is not the core issue - but GROMACS does the evaluation
of terms for the direct-space Ewald contribution via table-lookup. The
big deal is whether you need a custom non-bonded kernel, and then
whether you can make it run fast. You might need to post a link to some
details of this summation method to get useful help.
Mark
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