[gmx-users] Specific question regarding SPC water model

[tnorgd]

Dear group,

I am not sure how SPC energy actually works - is there really just one VdW
interaction - just between two oxygen atoms?

If so, when I place a hydrogen atom of one water molecule at the location of
the oxygen from another water,
the two oxygens are separated by the distance of H-O bond length i.e. 1.0A.
The only VdW interaction is repulsive but finite (and equal ~4E6) but the
electrostatic between H and O is -Inf = 1/0.0

What's wrong?

Tim



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