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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Received on Wed May 20 2009 - 16:26:30 PDT
