AMBER Archive (2002)

Subject: Re: min output

From: James W. Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Thu Oct 24 2002 - 11:01:15 CDT

"NAME" is the name of the atom genrating the highest gradient,
likewise, "NUMBER" is its sequence number.

jim

On Wed, 23 Oct 2002, Ioana Cozmuta wrote:

>Hi,
>
>I am running some minimization tests and I was wondering what do NAME and
>NUMBER in the output files stand for, what exactly are they used for?
>I looked into few source files (like runmin.f) but I could not figure out
>exactly how this works.
>
>I would appreciate your help, thanks in advance,
>Ioana
>
>
>***************************************cut text******************
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 10 -6.7692E+04 3.7131E+00 1.4161E+02 CE 1167
>
> BOND = 1394.7579 ANGLE = 3768.9956 DIHED = 13485.4656
>VDWAALS = -15595.6545 EEL = -174064.0249 HBOND = 0.0000
> 1-4 VDW = 9179.9817 1-4 EEL = 94078.4166 RESTRAINT = 60.304
>EAMBER = -67752.0620
>**********************************end cut text *******************
>
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>
>
>****************************************************************************
>* Dr. Ioana Cozmuta * *
>* NASA-AMES Research Center * "Gravitation can not be held responsible*
>* Mail Stop 230-3 * for people falling in love" *
>* Moffet Field * *
>* phone: (650) 604-0993 * Albert Einstein*
>****************************************************************************
>
>
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> 

-- 

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