AMBER Archive (2009)

Subject: [AMBER] normal modes calculation

From: Neha Gandhi (n.gandhiau_at_gmail.com)
Date: Wed May 13 2009 - 22:12:13 CDT

Hi List,

I get the following message when i use dielectric =1 or 2.0

 ***************** ***************** *****************
   step = 0
     F = 0.183600E+02 GRDMAX = 0.905302E+01 GNORM = 0.948202E+00
       E-NONB E-ELE E-HBOND E-BOND
    -0.52575E+03 -0.41202E+03 0.00000E+00 0.19635E+02
       E-ANGLE E-DIHED E-NB14 E-EEL14
     0.59426E+02 0.52246E+03 0.20295E+03 0.15166E+03
       E-POL E-3BOD
     0.00000E+00 0.00000E+00
 Root-mean-square gradient of input coords is 0.948202203680231
 This is greater than the requested maximum: 1.000000000000000E-003

If I use dielectric=4 then the calculations terminate normally. I m using
scee=1.2. I tried changing the number of cycles but no luck!

Many thanks,
Neha
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