Hello,
Thanks for your response, yes, just like what you say,there are some fields that are filled with ****s in my _MMPBSA_*.mdout.# files, no matter the _MMPBSA_receptor_pb.mdout or _MMPBSA_complex_pb.mdout, some of the detail you can see below, Does that matter to parse the output files? . and I have attached the MMPBSA_*.mdout file
PRINT DECOMP - TOTAL ENERGIES
resid |internal |vdw |eel |pol |sas
============================================================
TDC 71 ********* 22985.479 -211.087 37.551 0.000
TDC 83 21939.170 ********* -11.753 -5.234 0.000
TDC 202 9778.641 22893.201 -3.621 -6.300 0.000
TDC 204 7199.944 8695.023 -61.212 -5.701 0.000
TDC 475 55780.250 ********* 14.554 -46.247 0.000
TDC 476 ********* ********* -163.972 -207.130 0.000
PRINT DECOMP - SIDECHAIN ENERGIES
resid |internal |vdw |eel |pol |sas
============================================================
SDC 71 67852.243 3535.770 -209.468 44.886 0.000
SDC 83 5819.594 ********* -14.784 -1.252 0.000
SDC 202 3880.064 10291.709 1.117 0.264 0.000
SDC 204 2325.367 3319.907 -26.252 4.095 0.000
SDC 475 55780.250 ********* 14.554 -46.247 0.000
SDC 476 ********* ********* -163.972 -207.130 0.000
PRINT DECOMP - BACKBONE ENERGIES
resid |internal |vdw |eel |pol |sas
============================================================
BDC 71 32451.845 19449.709 -1.618 -7.335 0.000
BDC 83 16119.576 ********* 3.031 -3.982 0.000
BDC 202 5898.577 12601.492 -4.738 -6.564 0.000
BDC 204 4874.577 5375.116 -34.959 -9.796 0.000
BDC 475 0.000 0.000 0.000 0.000 0.000
BDC 476 0.000 0.000 0.000 0.000 0.000
All comments will be welcome.
zhang aidi
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Received on Sat Apr 14 2012 - 05:00:04 PDT
