AMBER Archive (2004)

Subject: Re: AMBER: difference in GBSOL in amber7 and amber8

From: David A. Case (case_at_scripps.edu)
Date: Fri Oct 15 2004 - 10:07:04 CDT

On Fri, Oct 15, 2004, Xiao He wrote:
>
> in amber/src/mm_pbsa/Examples/03_MMPBSA_Binding
> Amber8: GBSOL 1297.29 14.91
> Amber7: GBSOL 1306.06 13.89
>
> I find the differnce
> Amber7:
> IGB 4
>
> Amber8:
> IGB 2
>
> Why amber8 changes so much? Which is better?

igb=4 is no longer supported in Amber 8. You should read the papers cited in
the Users' Manual to see what is going on in the current igb=2 option. (Check
the "updates to the manuals" on the web to get the actual reference).

...dac

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