[gmx-users] Interaction energy, vdW and electrostatic

[daniel madulu shadrack]

Hi all,
I am simulating a polymer with drug (polymer-drug) complex, I want to plot
the interaction energy. I use gmx energy -f xx.edr, I am getting a long
list with kind of energy eg
LJ-SR:polymer-polymer
LJ-14:polymer-polymer
LJ-SR:polymer-drug
LJ-14:polymer-drug etc

also I have
Coul-SR:polymer-polymer
Coul-14:polymer-polymer
Coul-SR:polymer-drug
Coul-14:polymer-drug etc

So, is Coul-SR:polymer-drug stands for van der wall? and LJ-SR:polymer-drug
stand for electrostaics?

But when I use for example, LJ-14:polymer-drug I get zero, but when I use
LJ-SR:polymer-drug I get -88.8 kJ/mol.

Is this -88 the total interaction energy? how do I get the vdW and
electrostatic to get the total interaction energy?

Help

-- 


*Regards,               *
Daniel Madulu Shadrack., (M.Sc. Chem).
PhD Research Scholar
(Nanomedicine & Comp. Aided Drug Design)

  dmssjut at gmail.com
-
*FOR GOD LET US DO MUCH, **QUICK AND **WELL*..
                                          *St. Gaspar Del Bufalo*