ADL: All energies are equal in population; reinitializing
Mihaly.Mezei at mssm.edu
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
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 prepare_ligand4.py, could it check for the colinearity of the
Dept. of Structural and Chemical Biology, Mount Sinai School of Medicine
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