AMBER Archive (2006)

Subject: AMBER: Energy differecnes as using igb=1 and igb=0

From: backy (backy_at_ibms.sinica.edu.tw)
Date: Wed Aug 09 2006 - 09:46:56 CDT

Dear Amber users:

If running two energy minimized calculations(AMBER 9), and the only
difference is based on igb=1 and igb=0 respectively.
My question is, why these two energy results were different not only in the
EGB term but also slightly reflected in other energy terms.
Thanks for helping.

Sincerely.

backy

igb=1;

 NSTEP ENERGY RMS GMAX NAME NUMBER
    100 -2.1822E+03 1.4027E+00 5.2406E+01 CD 946

 BOND = 27.6833 ANGLE = 110.3090 DIHED =
570.5037
 VDWAALS = -474.1414 EEL = -4510.9973 EGB
    = -1095.9167
 1-4 VDW = 249.6525 1-4 EEL = 2759.7612 RESTRAINT =
180.9595
 EAMBER = -2363.1456
===================================================================================

igb=0;

 NSTEP ENERGY RMS GMAX NAME NUMBER
    100 -1.3078E+03 1.2304E+00 2.4978E+01 CZ 887

 BOND = 24.7837 ANGLE = 103.8203 DIHED =
573.6811
 VDWAALS = -499.1637 EEL = -4542.7328 HBOND =
0.0000
 1-4 VDW = 246.7077 1-4 EEL = 2755.1466 RESTRAINT =
29.9078
 EAMBER = -1337.7571

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