[gmx-users] c_6 and c_12 to zero

Faezeh Pousaneh fpoosaneh at gmail.com
Sat Nov 18 14:32:03 CET 2017


I have a simple system of non-charged diatomic molecule, (A-B).

I expect total LJ interaction energy in such system when we put LJ
parameters of atom B zero (c6 and c12=0)  should be equal with total LJ
energy of a system containing only atom A.
Am I right?

Best regards

More information about the gromacs.org_gmx-users mailing list