[gmx-users] Potential for Frozen atoms

Valentina valentina.erastova at durham.ac.uk
Thu Apr 17 11:07:49 CEST 2014


Hi, 

As Vitaly said, you are mixing the methods.

If you want to find out the potential between 2 atoms, why don't you just go
into the FF, pick out relevant parameters from there and plot it. So for 2
non-bonded atoms the contribution would be VdW and Coulomb.

Putting things further than cut-off makes them invisible to one other, hence
zero potential.

Hope it helps,
V

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