AMBER Archive (2006)

Subject: Re: AMBER: EAMBER

From: Carlos Simmerling (carlos.simmerling_at_stonybrook.edu)
Date: Thu Feb 09 2006 - 22:15:21 CST

EAMBER doesn't include the restraint energy.

Mingfeng Yang wrote:

>
> Can anyone tell me What is the difference between "EAMBER" and
> "ENERGY" in the output of sander (in AMBER8)? I remeber that sander7
> does not have such a term.
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 7100 -1.2912E+04 8.2018E-02 4.0329E+00 O 2031
>
> BOND = 1618.9378 ANGLE = 1111.5776 DIHED =
> 2867.2550
> VDWAALS = -2239.7242 EEL = -30252.7188 EGB =
> -13244.0326
> 1-4 VDW = 1544.4230 1-4 EEL = 25230.5043 RESTRAINT =
> 451.6888
> EAMBER = -13363.7779
>
> Cheers,
> Mingfeng Yang

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