Greetings,

How does Chimera guess the net charge of a ligand when prompted to select the charge type (AM1-bcc or Gasteiger)? I am doing high throughput protein-ligand MD simulations and would like to know which open source library Chimera uses for this task.

Thanks in advance.
Thomas 

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Dr. Thomas Evangelidis

Research Scientist

IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic

  & 
CEITEC - Central European Institute of Technology, Brno, Czech Republic