<div dir="ltr"><div class="gmail_default" style="font-size:large;color:#000000">Greetings,<br clear="all"></div><div class="gmail_default" style="font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-size:large;color:#000000">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.</div><div class="gmail_default" style="font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-size:large;color:#000000">Thanks in advance.</div><div class="gmail_default" style="font-size:large;color:#000000">Thomas </div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>


        
        
        
        

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<p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">Dr. Thomas Evangelidis</font></span></span></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:small">Research Scientist</span></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:small"><a href="https://www.uochb.cz/web/structure/31.html?lang=en" target="_blank">IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences</a>, </span><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif">Prague, Czech Republic</span></p><font size="2"><div><font color="#000000" face="arial, helvetica, sans-serif"><div>  & </div></font></div><font color="#000000" face="arial, helvetica, sans-serif"><a href="https://www.ceitec.eu/" target="_blank">CEITEC - Central European Institute of Technology</a>, </font><font color="#000000" face="arial, helvetica, sans-serif">Brno, Czech Republic </font></font></div><div><font size="2"><font color="#000000" face="arial, helvetica, sans-serif"><br></font></font></div><div dir="ltr"><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">email: </font></span></span><a href="mailto:tevang3@gmail.com" style="font-size:small;font-family:arial,helvetica,sans-serif" target="_blank">tevang3@gmail.com</a>, Twitter: <a href="https://twitter.com/tevangelidis" target="_blank">tevangelidis</a>, LinkedIn: <a href="https://www.linkedin.com/in/thomas-evangelidis-495b45125/" target="_blank">Thomas Evangelidis</a></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">website:
<a href="https://sites.google.com/site/thomasevangelidishomepage/" target="_blank">https://sites.google.com/site/thomasevangelidishomepage/</a></font></span></span></p><span style="color:rgb(0,0,0)"><br><br><br></span><p style="margin-bottom:0cm" align="LEFT">
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