anyone? :)
On 19 March 2011 18:49, g t <sketchfoot.gmail.com> wrote:
> 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
>
>
> ##################################################################
> 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 Thu Mar 24 2011 - 10:00:02 PDT
