[Chimera-users] Failure of energy miminization

Ross KK Leung ross at cuhk.edu.hk
Sun Dec 29 20:37:09 PST 2013

In August there was a discussion entitled "Minimization and mystery
nonstandard HIS atom name" and that's the exact problem supposed to have
been solved last year. What I did is similar to Jason
and unfortunately I'm unable to resolve the problem, giving that I'm using
chimera 1.8.1 on a Win 7 32G RAM computer. I attach two files, one succeeded
till completion while the other one failed early. What I did is simply
"Structure editing",  next, ok, next, ..



Charges of 0.0 were assigned to the unknown atoms


1 model(s) had non-integral total charge

Details in reply log


No MMTK name for atom "HC1" in standard residue "ALA"



Any suggestions to fix the problem is highly appreciated because Chimera is
so impressive and I've been using it for many good analyses already. A pity
to give up and switch to other programs at this very last stage.



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