ADL: Fw: why the gasteiger charges are different generated by the ADT GUI METHOD and prepare_ligand4.py

陈照强 zqchen at simm.ac.cn
Sun Jan 7 17:43:50 PST 2018




-----原始邮件-----
发件人:"陈照强" <zqchen at simm.ac.cn>
发送时间:2018-01-08 09:23:02 (星期一)
收件人: autodock at scripps.edu
抄送:
主题: why the gasteiger charges are different generated by the ADT GUI METHOD and prepare_ligand4.py



Dear All


We use different ways to obtain the gasteiger charges of atoms in the molecule 1_16686.mol2 (in the attachment) , but the results (charges) are not the same. The ways include:

1.       Using ADT to compute Gasteiger when get the input file format .pdbqt

(the .gif file see attachment)




2.       Using MGLTools-1.5.6\Lib\site- packages\ AutoDockTools\Utilities24\prepare_ligand4.py

to generate .pdbqt format.

 

All the files are listed in the attachments.


 why the gasteiger charges are different generated by the ADT GUI METHOD and prepare_ligand4.py?

Any advice and suggestions will be greatly appreciated.





chen zhaoqiang




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