ADL: no gasteiger parameters

凡 姜 jiangfan23 at yahoo.com.cn
Wed Jun 24 18:45:51 PDT 2009


Dear All:
When I use autodock4 to do my docking work., I found some errors for preparing my protein pdbqt file. The errors are:
 
ValueError: Could not find atomic number for M M
charges on carbons unchanged
adding gasteiger charges to  wt1mg_md_f_1
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom wt1mg_md_f_1: :CYS1:N
Sorry, there are no Gasteiger parameters available for atom wt1mg_md_f_1: :CYS1:O
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom wt1mg_md_f_1: :SER2:N
Sorry, there are no Gasteiger parameters available for atom wt1mg_md_f_1: :SER2:OG
Sorry, there are no Gasteiger parameters available for atom wt1mg_md_f_1: :SER2:O
Unable to assign MAP type to atom N
…
I have encolsed my pdb file and pdbqt file into attachments. How can I deal with this?
Thanks a lot,
Fan Jiang
 


      ___________________________________________________________ 
  好玩贺卡等你发,邮箱贺卡全新上线! 
http://card.mail.cn.yahoo.com/


More information about the autodock mailing list