AMBER Archive (2004)

Subject: AMBER: Testing Delphi for mm_pbsa

From: Scott Pendley (scott.pendley_at_gmail.com)
Date: Thu Sep 30 2004 - 12:20:15 CDT

Hello all,

I am trying to test a recent install of delphi for use in mm_pbsa. I
noticed that all the examples used in the mm_pbsa amber source folder
used pbsa to solve the equation. I repeated the second example using
delphi and have posted my results below. Could anyone point me in a
direction where I can test delphi for use in a mm_pbsa environment?

 pbsa
# MEAN STD
# =======================
ELE -9997.78 32.24
VDW -1109.05 8.26
INT 4062.38 24.18
GAS -7044.46 34.03
PBSUR 63.04 0.03
PBCAL -3429.12 20.93
PBSOL -3366.08 20.91
PBELE -13426.91 25.80
PBTOT -10410.54 36.86
GBSUR 90.78 0.04
GB -3778.72 21.18
GBSOL -3687.94 21.16
GBELE -13776.50 15.29
GBTOT -10732.39 27.76

Delphi
# MEAN STD
# =======================
ELE -9997.78 32.24
VDW -1109.05 8.26
INT 4062.38 24.18
GAS -7044.46 34.03
PBSUR 63.04 0.03
PBCAL -3977.92 17.30
PBSOL -3914.87 17.29
PBELE -13975.70 22.12
PBTOT -10959.33 25.63
GBSUR 90.78 0.04
GB -3778.72 21.18
GBSOL -3687.94 21.16
GBELE -13776.50 15.29
GBTOT -10732.39 27.76
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