[gmx-users] Potential for Frozen atoms

[Valentina]

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

--
View this message in context: http://gromacs.5086.x6.nabble.com/Potential-for-Frozen-atoms-tp5015870p5015898.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.