11 November 2016 1 680 Report

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 :

  • cat FINAL_RESULTS_MMPBSA.dat

| 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

  • cat FINAL_DECOMP_MMPBSA.dat

| 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?

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