Hi,all:
I got the mm_pbsa output file of first frame of complex as below.
1
BOND = 1600.1333 ANGLE = 4318.0104 DIHED =
5111.4772
VDWAALS = -3906.3871 EEL = -17702.1364 HBOND =
0.0000
1-4 VDW = 1942.8613 1-4 EEL = 12718.1410 RESTRAINT =
0.0000
corrected reaction field energy: -5427.619771
surface area = 31174.361
ECAVITY = 31174.361
EDISPER = 0.0000
I know the ELE = EEL + 1-4EEL;
VDW = VDWAALS + 1-4 VDW;
PBSUR = surface area * SURFTEN + SURFOFF.
However, I have no idea PBCAL = ? Does anybody point me out?
Thanks in advance,
Qi
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Received on Sun May 11 2008 - 06:07:45 PDT
