ADL: All energies are equal in population; reinitializing

Mihaly Mezei Mihaly.Mezei at
Tue Oct 23 14:22:53 PDT 2007


a while ago a few postings described the mysterious error message

All energies are equal in population; re-initializng.

The message just keeps coming. I just encountered it on two ligands. 
Both of them had a R-C-=CH (alkyne) group and the only rotatable bond 
was the R-C bond. This, of course is not very useful since the atoms 
R,C,C,and H are colinear, thus after rotation they will still at the 
same place.

So, my question is to whoever saw this error: was your ligand like this?

And my question to the developpers: does this ligand property explain 
this onslaught of error messages and could this be avoided (for example, 
in the, could it check for the colinearity of the 
rotated branch?)

Mihaly Mezei

Dept. of Structural and Chemical Biology, Mount Sinai School of Medicine
Voice: (212) 658-5475                      Fax: (212) 849-2456
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