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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* 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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Received on Wed Oct 23 2002 - 16:26:44 PDT
