there's no problem with int value. delta int is calculated from
complex-receptor-ligand.
regards,
vanessa
On 1/22/07, jitrayut jitonnom <jitrayut.018.gmail.com> wrote:
>
> Dear amber users,
>
> I was wondering that this mmpbsa result below is OK ? Because i found
> the E(inter) is zero at the final delta G (see below).
>
> # COMPLEX RECEPTOR LIGAND
> # ----------------------- -----------------------
> -----------------------
> # MEAN STD MEAN STD
> MEAN STD
> # ======================= =======================
> =======================
> ELE -6423.56 59.73 -6152.04 64.50
> -178.10 6.83
> VDW -789.19 24.69 -746.98 24.70
> -2.73 2.65
> INT 4728.01 43.38 4580.53 42.06
> 147.48 7.21
> GAS -2484.74 65.62 -2318.49 69.22
> -33.34 9.55
> PBSUR 89.12 0.93 88.34 0.94
> 7.01 0.11
> PBCAL -4061.25 51.67 -4046.86 54.31
> -134.50 6.03
> PBSOL -3972.13 51.63 -3958.52 54.22
> -127.49 6.01
> PBELE -10484.80 34.18 -10198.91 34.55
> -312.59 3.12
> PBTOT -6456.87 47.12 -6277.02 46.75
> -160.83 6.54
> GBSUR 89.12 0.93 88.34 0.94
> 7.01 0.11
> GB -4161.91 52.40 -4142.02 56.13
> -137.88 6.27
> GBSOL -4072.79 52.45 -4053.68 56.15
> -130.87 6.26
> GBELE -10585.46 24.41 -10294.06 24.34
> -315.98 2.89
> GBTOT -6557.53 43.64 -6372.17 43.59
> -164.22 6.57
>
> # DELTA
> # -----------------------
> # MEAN STD
> # =======================
> ELE -93.42 12.78
> VDW -39.48 2.75
> INT 0.00 0.00 #######This line here indicate
> some problem ?
> GAS -132.90 12.69
> PBSUR -6.23 0.44
> PBCAL 120.11 11.31
> PBSOL 113.88 11.17
> PBELE 26.69 5.27
> PBTOT -19.01 4.62
> GBSUR -6.23 0.44
> GB 117.99 11.61
> GBSOL 111.77 11.48
> GBELE 24.58 3.98
> GBTOT -21.13 3.38
>
> This one should i concern as a problem or it's ok. By the way, my
> system is a enzyme-heptapeptide complex. For my opinion, this system
> may indicate some problems for use this mm-pbsa method?
>
> Any suggestions will be great.
>
> Thank you in advanced,
>
> Jitrayut
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Received on Wed Jan 24 2007 - 06:07:17 PST
