AMBER Archive (2006)

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

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Wed Aug 09 2006 - 10:01:27 CDT

igb=0 might be doing a periodic boundary calculation on your
sytem. can you be more specific about exactly what you did?
what PME options did you use? Is your system periodic?
how large are the differences that you see?

backy wrote:

> 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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