ADL: All energies are equal in population; reinitializing

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


Greetings,

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 prepare_ligand4.py, 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
WWW (MSSM home): http://directory.mssm.edu/faculty/mihaly.mezei
WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei




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