[gmx-users] screen Coulomb interactions.
feenstra at few.vu.nl
Tue May 10 21:52:31 CEST 2005
xieyh at hkusua.hku.hk wrote:
> Dear all:
> For example, in my system, I have an atom A with charge 1.0e, and another atom B
> with charge -0.5e. Normally, if A & B are within the cutoff distance, a
> non-bonded electrostatic interactions will be calculated.
> For some special reason, can I exclude such Coulomb interactions (let it be
> zero)? If yes, how?
Between only A and B, no. Between A and any other (charged) atom, yes,
but only by simply assigning charge zero to A. If A and B are within the
same molecule, you can exclude *all* interactions by adding an
appropriate exclusion in your topology file.
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