[Chimera-users] how to guess ligand's net charge?

Thomas Evangelidis tevang3 at gmail.com
Wed Aug 21 09:00:59 PDT 2019


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.



Dr. Thomas Evangelidis

Research Scientist

IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy
of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>, Prague,
Czech Republic
CEITEC - Central European Institute of Technology
<https://www.ceitec.eu/>, Brno,
Czech Republic

email: tevang3 at gmail.com, Twitter: tevangelidis
<https://twitter.com/tevangelidis>, LinkedIn: Thomas Evangelidis

website: https://sites.google.com/site/thomasevangelidishomepage/
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