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Created February 28, 2014 05:48
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gistfile1.txt
| Run on Thu Feb 27 23:40:07 2014
|
|Input file:
|--------------------------------------------------------------
|&general
|startframe=5, endframe=100, interval=5,
|verbose=2, keep_files=0,
|/
|&gb
|igb=5, saltcon=0.150,
|/
|&pb
|istrng=0.15, fillratio=4.0
|/
|--------------------------------------------------------------
|MMPBSA.py Version=13.0
|Solvated complex topology file: 2D6_WT_SCH.prmtop
|Complex topology file: COMPLEX.prmtop
|Receptor topology file: HOLO.prmtop
|Ligand topology file: SCH.prmtop
|Initial mdcrd(s): ../prod/prod_3_1.nc
|
|Receptor mask: ":1-466"
|Ligand mask: ":467"
|Ligand residue name is "SCH"
|
|Calculations performed using 20 complex frames.
|Poisson Boltzmann calculations performed using internal PBSA solver in mmpbsa_py_energy
|
|Generalized Born ESURF calculated using 'LCPO' surface areas
|
|All units are reported in kcal/mole.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
GENERALIZED BORN:
Complex:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 1468.8248 32.0822 7.1738
ANGLE 4016.2922 37.5730 8.4016
DIHED 5139.4665 22.7943 5.0970
VDWAALS -3905.5894 24.9405 5.5769
EEL -31154.9419 56.8158 12.7044
1-4 VDW 1751.1984 19.5426 4.3699
1-4 EEL 15281.9158 40.3246 9.0169
EGB -4413.4866 35.5618 7.9519
ESURF 163.0751 1.6006 0.3579
G gas -7402.8336 66.3770 14.8423
G solv -4250.4115 35.8287 8.0115
TOTAL -11653.2451 49.7288 11.1197
Receptor:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 1457.0495 32.5537 7.2792
ANGLE 3986.6888 36.5851 8.1807
DIHED 5126.8660 23.4756 5.2493
VDWAALS -3854.5900 24.5369 5.4866
EEL -31099.2139 56.8222 12.7058
1-4 VDW 1734.2155 19.3516 4.3271
1-4 EEL 15245.0903 40.5392 9.0648
EGB -4420.2456 36.1153 8.0756
ESURF 165.9294 1.5744 0.3520
G gas -7403.8937 65.6445 14.6785
G solv -4254.3162 36.3110 8.1194
TOTAL -11658.2099 48.9844 10.9532
Ligand:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 11.7753 3.0139 0.6739
ANGLE 29.6034 3.2265 0.7215
DIHED 12.6005 1.8316 0.4096
VDWAALS -5.1060 1.2782 0.2858
EEL -48.1285 0.9076 0.2029
1-4 VDW 16.9828 1.6703 0.3735
1-4 EEL 36.8255 0.8161 0.1825
EGB -13.5159 0.3749 0.0838
ESURF 2.8777 0.0866 0.0194
G gas 54.5531 5.0856 1.1372
G solv -10.6382 0.3213 0.0718
TOTAL 43.9149 5.2087 1.1647
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 0.0000 0.0001 0.0000
ANGLE 0.0000 0.0000 0.0000
DIHED -0.0000 0.0001 0.0000
VDWAALS -45.8934 2.6343 0.5890
EEL -7.5996 1.6166 0.3615
1-4 VDW -0.0000 0.0001 0.0000
1-4 EEL 0.0000 0.0000 0.0000
EGB 20.2748 1.4136 0.3161
ESURF -5.7320 0.1629 0.0364
DELTA G gas -53.4930 2.4685 0.5520
DELTA G solv 14.5429 1.3413 0.2999
DELTA TOTAL -38.9502 2.5748 0.5757
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
POISSON BOLTZMANN:
Complex:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 1468.8248 32.0822 7.1738
ANGLE 4016.2922 37.5730 8.4016
DIHED 5139.4665 22.7943 5.0970
VDWAALS -3905.5894 24.9405 5.5769
EEL -31154.9419 56.8158 12.7044
1-4 VDW 1751.1984 19.5426 4.3699
1-4 EEL 15281.9158 40.3246 9.0169
EPB -4506.8603 35.0603 7.8397
ENPOLAR 3624.3499 10.2494 2.2918
EDISPER -2019.7137 10.2306 2.2876
G gas -7402.8336 66.3770 14.8423
G solv -2902.2241 37.0140 8.2766
TOTAL -10305.0577 54.0402 12.0838
Receptor:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 1457.0495 32.5537 7.2792
ANGLE 3986.6888 36.5851 8.1807
DIHED 5126.8660 23.4756 5.2493
VDWAALS -3854.5900 24.5369 5.4866
EEL -31099.2139 56.8222 12.7058
1-4 VDW 1734.2155 19.3516 4.3271
1-4 EEL 15245.0903 40.5392 9.0648
EPB -4525.7961 35.7253 7.9884
ENPOLAR 3618.3397 10.1922 2.2790
EDISPER -2042.2139 9.9433 2.2234
G gas -7403.8937 65.6445 14.6785
G solv -2949.6703 37.2361 8.3262
TOTAL -10353.5640 53.9292 12.0589
Ligand:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 11.7753 3.0139 0.6739
ANGLE 29.6034 3.2265 0.7215
DIHED 12.6005 1.8316 0.4096
VDWAALS -5.1060 1.2782 0.2858
EEL -48.1285 0.9076 0.2029
1-4 VDW 16.9828 1.6703 0.3735
1-4 EEL 36.8255 0.8161 0.1825
EPB -15.1478 0.4018 0.0898
ENPOLAR 36.5501 0.6911 0.1545
EDISPER -37.4613 0.6124 0.1369
G gas 54.5531 5.0856 1.1372
G solv -16.0590 0.4747 0.1061
TOTAL 38.4942 5.2401 1.1717
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 0.0000 0.0001 0.0000
ANGLE 0.0000 0.0000 0.0000
DIHED -0.0000 0.0001 0.0000
VDWAALS -45.8934 2.6343 0.5890
EEL -7.5996 1.6166 0.3615
1-4 VDW -0.0000 0.0001 0.0000
1-4 EEL 0.0000 0.0000 0.0000
EPB 34.0836 2.3510 0.5257
ENPOLAR -30.5399 0.7436 0.1663
EDISPER 59.9615 0.8634 0.1931
DELTA G gas -53.4930 2.4685 0.5520
DELTA G solv 63.5051 2.7640 0.6181
DELTA TOTAL 10.0121 4.1337 0.9243
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
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