[gmx-users] Specific question regarding SPC water model
tnorgd at gmail.com
Tue Jun 4 01:49:32 CEST 2013
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
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