ADL: coulumns vdW & Elec in DOCKED: ATOM

Arturas a3arzi at vaidila.vdu.lt
Mon Sep 27 03:07:53 PDT 2004


Hello,

I got a question concerning the output in DLG, e.g.:

DOCKED: USER             x       y       z     vdW  Elec       q
DOCKED: USER          _______ _______ _______ _____ _____    ______
DOCKED: ATOM 1 A NB1 1 39.207  16.345  57.148 -0.24 -0.00    +0.003
DOCKED: ATOM 2 A NB1 1 38.947  17.740  56.992 -0.34 +0.00    -0.005
DOCKED: ATOM 3 A NB1 1 39.519  18.428  55.979 -0.44 -0.00    +0.002


Does it mean that these coulumns correspond to each term of binding or
docking energy ?

There is -5.87 kcal/mol of docking energy. My summation over vdW and
Elec coulumns is = -5.59.

Can anyone shed more light about that.

With best
Arturas





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