Dear Amber Users,
I am new to nmode and am having a few problems. I searched the archives and
found my problem to be common but did not find a resolution. First, I am
getting the "Root-mean-square gradient of input coords is" greater than the
maximum that I requested error. I've changed "scee = 1.2" and bumped up
MAXCYC as well.... no luck.
I am also getting a "DIHEDRAL ANGLE ERROR." As an example I've pasted the
last part of my nmode.rec.1.out file:
DIHEDRAL ANGLE ERROR: 10441788179118001803
DIHEDRAL ANGLE ERROR: 10881710171317221773
DIHEDRAL ANGLE ERROR: 10891710171317221773
DIHEDRAL ANGLE ERROR: 10901710171317221773
DIHEDRAL ANGLE ERROR: 11311800180318121863
DIHEDRAL ANGLE ERROR: 11321800180318121863
DIHEDRAL ANGLE ERROR: 11331800180318121863
***************** ***************** *****************
step = 0
F = -0.144938E+03 GRDMAX = 0.276133E+02 GNORM = 0.421419E+01
E-NONB E-ELE E-HBOND E-BOND
-0.34916E+03 -0.60590E+02 0.00000E+00 0.29932E+02
E-ANGLE E-DIHED E-NB14 E-EEL14
0.10241E+03 0.35428E+03 0.19233E+03 -0.41415E+03
E-POL E-3BOD
0.00000E+00 0.00000E+00
Root-mean-square gradient of input coords is 4.21419303376586
This is greater than the requested maximum: 1.000000000000000E-004
Where should I start looking to find out more about what is wrong and how I
can go about fixing it?
Thanks,
Seth
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Received on Sun May 04 2008 - 06:07:40 PDT
