[gmx-users] How to add another electrostatic summation method in Gromacs
shuangxingdai at gmail.com
Tue Mar 24 02:43:50 CET 2009
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.
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