AMBER Archive (2008)

Subject: AMBER: MM_PBSA output file

From: Qi Yan (kid1412_at_uab.edu)
Date: Fri May 09 2008 - 11:03:38 CDT

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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