On Aug 8, 2016, at 10:06 AM, Bylund, Tatsiana (NIH/NIAID) [F] <tatsiana.bylund@nih.gov> wrote:
<chimera_mini.py>_______________________________________________Dear all,
I need to minimize a lot of protein complexes and am trying to do it with a script.I have a protein complex structure without Hydrogens, but when they are added in Chimera, it outputs error
Non-standard atom names:
ASN HA2 (:33.K@HA2)
ASN HA3 (:33.K@HA3)
Total charge for #0: 32.039
Total charge for #0: 32.039
The following residues had non-integral charges:
:33.K 0.039
Correct charges are unknown for 2 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total chargeDetails in reply log
Dock prep finished
Error while processing chimera_mini.py:No MMTK name for atom "HA3" in standard residue "ASN"
When I delete residue K 33 (which DOES NOT have H in pub file) chimera runs minimization.
Would you have any suggestions?
Thank you!
Kind regards,Tatsiana
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