[gmx-users] warning for overwritten dihedrals

David L. Bostick dbostick at physics.unc.edu
Mon Jun 10 23:50:22 CEST 2002

I just installed gmx-3.1.3 and ran grompp on a system that had previously
worked with gmx3.1 , but this time got several warnings for overwritten
dihedral potentials like this..

WARNING 4 [file gromppdWolUa, line 4853]:
  Overriding Proper Dih. parameters,
  old: 0 1.046 3 0 0 0
  new: P   OA    1     0.000       3.138      2
WARNING 5 [file gromppdWolUa, line 4856]:
  Overriding Proper Dih. parameters,
  old: 0 1.046 3 0 0 0
  new: OS    P    1     0.000       3.138      2

If grompp is okay, then I would like to check to see where my topology and
the one grompp expects to recieve differ.  Given the form of the warning, I
am not sure how to begin searching my topology for the dihedrals that have
been changed.  I don't understand the format of the numbers given
after the "old:" in the warning, but the ones after "new:" look readable,

I may wish to keep these changed parameters.  What do I do then?  If grompp
gives me too many warnings (more than 10 I think) it will cut out.  How do
I force it to write a .tpr file anyway?


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165 
Program in Molecular and Cellular Biophysics 
UNC-Chapel Hill					
CB #3255 Phillips Hall				dbostick at physics.unc.edu	
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick	

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