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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Received on Sun Aug 13 2006 - 06:07:02 PDT
