[Dock-fans] Help: A problem about how to separate GBSA terms to a given residue?

[thirsty]

I used -v flag to separate GBSA terms to complex, residue and ligand. I want
to know the GB/SA of a given residue such as GLU. What should I do?

I know AMBER or Tinker can do that, but I want to know the difference
between using AMBER and Dock6


I got some data like this:

LIGAND
 GPSELF=0 GPSHLD=0 SASA=801.574
 Total: GB=0 SA=5.26453 Time=0.844s
COMPLEX
 GPSELF=-31851.6 GPSHLD=28214 SASA=13485.7
 Total: GB=-3637.55 SA=74.0124 Time=141.375s
LIGAND
 GPSELF=0 GPSHLD=0 SASA=809.895
 Total: GB=0 SA=5.30963 Time=0.812s
COMPLEX
 GPSELF=-31851.4 GPSHLD=28217 SASA=13442
 Total: GB=-3634.42 SA=73.7756 Time=141.172s

What does the GPSELF, GPSHLD, SASA mean?     And, these data appeared
circularly many times, Is it means the GB/SA between the ligand and the
residue near the ligand?

Thank you!
GuanXin
2009.03.20
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