# [AMBER] reference for per-residue decomposition using TI Calculation

From: g t <sketchfoot.gmail.com>
Date: Sat, 19 Mar 2011 18:49:00 +0000

Hi!

Is there any detailed reference on the precise meaning of the output of
doing a TI-calculation using idecomp =2?
In particular how the Check decomp section relates to the per-residue
breakdown in print decomp.

Kind regards,
GT

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CHECK DECOMP - TOTAL ENERGIES (w/ REST)

INTERNAL= 0.0000
VDWAALS = 0.5401 EEL = 0.0850
EGB = 0.0000 ESURF = 0.0000

CHECK DECOMP - SELF ENERGIES (w/o REST)

INTERNAL= 0.8705
VDWAALS = -0.1848 EEL = 0.0414
EGB = 0.0000 ESURF = 0.0000

CHECK DECOMP - INDIRECT ENERGIES (w/o REST)

INTERNAL= -0.8705
VDWAALS = 0.7249 EEL = 0.0623
EGB = 0.0000 ESURF = 0.0000

CHECK DECOMP - DIRECT ENERGIES (w/o REST)

INTERNAL= 0.0000
VDWAALS = 0.0000 EEL = 0.0000
EGB = 0.0000 ESURF = 0.0000

CHECK DECOMP - REST ENERGIES

INTERNAL= 0.0000
VDWAALS = 0.0000 EEL = -0.0187
EGB = 0.0000 ESURF = 0.0000

PRINT DECOMP - TOTAL ENERGIES

resid |internal |vdw |eel
===================================================================
TDC 1 0.000000000 -0.000101006 0.043037808
TDC 2 0.000000000 -0.000101116 -0.136867154
TDC 3 0.000000000 -0.000059815 -0.012849805
TDC 4 0.000000000 -0.000070706 0.020447321
TDC 5 0.000000000 -0.001252657 0.017655337
TDC 6 0.000000000 -0.000082712 0.022540814

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Received on Sat Mar 19 2011 - 12:00:04 PDT
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