AMBER Archive (2004)

Subject: AMBER: mm_pbsa examples; delphi in mm_pbsa

From: Kazuo Koyano (koyano_at_fsis.iis.u-tokyo.ac.jp)
Date: Thu Apr 22 2004 - 03:34:03 CDT

Dear AMBER developers and users,

 I have tried mm_pbsa examples. It seems that PB doesn't work properly from
an example 02_MMPBSA_Stability as seen below.
In the statics.out file, PBCAL= 0 compared to the large value of the save
file. In the log file, a line of 'Entry 0 PB PB 0 exists -> overwriting' of
the save file is not found. What are the cause of these?
My circumstances are; Amber7, Red Hat Linux Ver.7.3, DelPhi Ver.4.0, delphi
was not compiled but installed executables.

ras_raf_II_wt_statics.out
# MEAN STD
# =======================
ELE -9997.78 32.24
VDW -1109.05 8.26
INT 4062.38 24.18
GAS -7044.46 34.03
PBSUR 61.87 0.30
PBCAL 0.00 0.00
PBSOL 61.87 0.30
PBELE -9997.78 32.24
PBTOT -6982.59 34.12
GBSUR 82.06 0.40
GB -2794.51 18.64
GBSOL -2712.45 18.51
GBELE -12792.30 25.07
GBTOT -9756.91 19.97

mm_pbsa.log
.........................................
=>> Reordering files
    Final order:
    1. ras_raf_II_wt_com.all.out: -
=>> Reading files
    Reading ras_raf_II_wt_com.all.out
=>> Treat special parameters
=>> Calc missing parameters
............................................

Thanks in advance

Kazuo Koyano

Center for Collaborative Research, The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, JAPAN
E-mail koyano_at_fsis.iis.u-tokyo.ac.jp

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