[gmx-users] screen Coulomb interactions.

[Anton Feenstra]

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.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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