AMBER Archive (2002)

Subject: min output

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Wed Oct 23 2002 - 18:26:44 CDT

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

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   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
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