In my mmpbsa_per_res_decomp.in file, it writes:
Per-residue GB and PB decomposition
&general
endframe=200, verbose=1,
/
&gb
igb=5, saltcon=0.100,
/
&pb
istrng=0.100,
/
&decomp
idecomp=1, print_res="1-786,788-812"
dec_verbose=1,
/
when it finished, the result is :
| Run on Tue Nov 22 02:38:41 2016
|
|Input file:
|--------------------------------------------------------------
|Per-residue GB and PB decomposition
|&general
| endframe=200, verbose=1,
|/
|&gb
| igb=2, saltcon=0.100,
|/
|&decomp
| idecomp=2, print_res="1-786; 788-811"
| dec_verbose=1,
|/
|--------------------------------------------------------------
|MMPBSA.py Version=14.0
|Solvated complex topology file: ../MMPBSA_decomp-2/comp_wat.prmtop
|Complex topology file: ../MMPBSA_decomp-2/com.prmtop
|Receptor topology file: ../MMPBSA_decomp-2/R.prmtop
|Ligand topology file: ../MMPBSA_decomp-2/L.prmtop
|Initial mdcrd(s): ../density.mdcrd.gz
| ../equil.mdcrd.gz
| ../heat.mdcrd.gz
| ../prod1.mdcrd.gz
| ../prod2.mdcrd.gz
| ../prod3.mdcrd.gz
| ../prod4.mdcrd.gz
|
|Receptor mask: ":1-786"
|Ligand mask: ":787-811"
|
|Calculations performed using 200 complex frames.
|
|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
-------------------------------------------------------------------------------
VDWAALS 10644967.1011 22348.3496 1824.7351
EEL -45786.6210 204.8194 16.7234
EGB -21988.4822 145.9947 11.9204
ESURF 249.6023 0.8511 0.0695
G gas 10599180.4801 22349.1225 1824.7982
G solv -21738.8799 146.0057 11.9213
TOTAL 10577441.6002 22357.2022 1825.4579
Receptor:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS -6640.0784 25.5513 2.0863
EEL -55587.3128 56.9842 4.6527
EGB -9550.2893 32.4183 2.6469
ESURF 241.6380 0.6491 0.0530
G gas -62227.3912 52.2067 4.2627
G solv -9308.6513 32.3544 2.6417
TOTAL -71536.0426 39.8149 3.2509
Ligand:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS 10651552.9263 22342.7132 1824.2749
EEL 11490.6178 197.8345 16.1531
EGB -15182.1256 152.4663 12.4488
ESURF 29.7478 0.2450 0.0200
G gas 10663043.5441 22336.2642 1823.7483
G solv -15152.3779 152.4530 12.4477
TOTAL 10647891.1662 22349.0349 1824.7911
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS 54.2532 46.0882 3.7631
EEL -1689.9260 34.1467 2.7881
EGB 2743.9327 39.6828 3.2401
ESURF -21.7834 0.4020 0.0328
DELTA G gas -1635.6728 56.7639 4.6348
DELTA G solv 2722.1493 39.5627 3.2303
DELTA TOTAL 1086.4765 56.9046 4.6462
| Run on Tue Nov 22 02:38:41 2016
| GB non-polar solvation energies calculated with gbsa=2
It doesn't seem to be an error
Why hasn't it the free energy result about each residues?