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FINAL_RESULTS_MMPBSA.dat
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FINAL_RESULTS_MMPBSA.dat
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| Run on Sun Aug 25 18:53:32 2024
|
|gmx_MMPBSA Version=v1.6.3 based on MMPBSA.py v.16.0
|Complex Structure file: md_0_100.tpr
|Complex (GROMACS) topology file: topol.top
|Complex (AMBER) topology file: COM.prmtop
|Receptor (AMBER) topology file: REC.prmtop
|Ligand (AMBER) topology file: LIG.prmtop
|Initial trajectories: COM_traj_0.xtc
|
|Receptor mask: ":1-435"
|Ligand mask: ":436"
|Ligand residue name is: "LIG"
|
|Calculations performed using 100 complex frames
|
|Generalized Born ESURF calculated using 'LCPO' surface areas
|
|Using temperature = 298.15 K
|All units are reported in kcal/mol
|
|SD - Sample standard deviation, SEM - Sample standard error of the mean
|SD(Prop.), SEM(Prop.) - SD and SEM obtained with propagation of uncertainty formula
|https://en.wikipedia.org/wiki/Propagation_of_uncertainty#Example_formulae
|
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
GENERALIZED BORN:
Complex:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 40039.46 383571.97 383571.97 38357.20 38357.20
ANGLE 3477.57 41.39 41.39 4.14 4.14
DIHED 4434.85 26.71 26.71 2.67 2.67
UB 8862.70 84209.78 84209.78 8420.98 8420.98
IMP 229.33 10.15 10.15 1.02 1.02
CMAP -174.41 16.52 16.52 1.65 1.65
VDWAALS -3186.86 30.07 30.07 3.01 3.01
EEL -25589.81 144.10 144.10 14.41 14.41
1-4 VDW 1446.06 19.22 19.22 1.92 1.92
1-4 EEL 16437.92 71.54 71.54 7.15 7.15
EGB -4988.87 127.40 127.40 12.74 12.74
ESURF 155.93 3.38 3.38 0.34 0.34
GGAS 45976.82 392706.98 467811.67 39270.70 46781.17
GSOLV -4832.95 127.44 125.94 12.74 12.59
TOTAL 41143.87 392707.01 467795.11 39270.70 46779.51
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Receptor:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 40034.46 383571.72 383571.72 38357.17 38357.17
ANGLE 3469.31 41.30 41.30 4.13 4.13
DIHED 4423.98 26.68 26.68 2.67 2.67
UB 8862.58 84209.78 84209.78 8420.98 8420.98
IMP 229.23 10.16 10.16 1.02 1.02
CMAP -174.41 16.52 16.52 1.65 1.65
VDWAALS -3169.82 30.23 30.23 3.02 3.02
EEL -25471.43 143.17 143.17 14.32 14.32
1-4 VDW 1437.47 18.96 18.96 1.90 1.90
1-4 EEL 16311.78 72.04 72.04 7.20 7.20
EGB -4990.53 126.35 126.35 12.64 12.64
ESURF 156.57 3.39 3.39 0.34 0.34
GGAS 45953.16 392706.74 467811.40 39270.67 46781.14
GSOLV -4833.96 126.40 124.90 12.64 12.49
TOTAL 41119.19 392706.76 467794.58 39270.68 46779.46
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Ligand:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 5.00 1.98 1.98 0.20 0.20
ANGLE 8.27 2.32 2.32 0.23 0.23
DIHED 10.87 1.38 1.38 0.14 0.14
UB 0.12 0.15 0.15 0.01 0.01
IMP 0.11 0.15 0.15 0.01 0.01
CMAP 0.00 0.00 0.00 0.00 0.00
VDWAALS -0.84 0.05 0.05 0.00 0.00
EEL -99.07 6.94 6.94 0.69 0.69
1-4 VDW 8.59 1.32 1.32 0.13 0.13
1-4 EEL 126.14 4.11 4.11 0.41 0.41
EGB -28.75 4.06 4.06 0.41 0.41
ESURF 1.89 0.01 0.01 0.00 0.00
GGAS 59.18 8.83 5.92 0.88 0.59
GSOLV -26.85 4.06 4.06 0.41 0.41
TOTAL 32.32 9.72 2.89 0.97 0.29
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Delta (Complex - Receptor - Ligand):
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
ΔBOND 0.00 1.72 0.00 0.17 0.00
ΔANGLE -0.00 2.23 0.00 0.22 0.00
ΔDIHED -0.00 1.36 0.00 0.14 0.00
ΔUB -0.00 0.14 0.00 0.01 0.00
ΔIMP 0.00 0.14 0.00 0.01 0.00
ΔCMAP 0.00 0.00 0.00 0.00 0.00
ΔVDWAALS -16.20 0.11 2.39 0.01 0.24
ΔEEL -19.31 6.00 9.34 0.60 0.93
Δ1-4 VDW -0.00 1.06 0.00 0.11 0.00
Δ1-4 EEL -0.00 3.61 0.00 0.36 0.00
ΔEGB 30.41 3.02 7.42 0.30 0.74
ΔESURF -2.54 0.00 0.22 0.00 0.02
ΔGGAS -35.52 6.01 8.95 0.60 0.89
ΔGSOLV 27.87 3.02 7.47 0.30 0.75
ΔTOTAL -7.65 6.72 3.03 0.67 0.30
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------