<html>
<blockquote type=cite class=cite cite> Can you tell me how to
obatain the atomic charges. I think I can calculate the atomic charge by
a ab initio calculation. I don't know which types of population analysis
and atomic charge assignments will be suitable. Can you give me some
hints on how to get the atomic charges of these
molecules?</blockquote><br>
The simplest way is to go through the .rtp file for the forcefield that
you are using and pick out similar charge groups in the molecules entered
there that are similar to those within your molecule.. At least
then the charges are most likely to have been set for the
forcefield. As someone a week or two ago on this list found out,
the ab initio calculation produces larger charges than what is typically
uses in charge groups for the force fields.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
381 Royal Parade<br>
Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
<font face="Times New Roman, Times">--------------------------------------------------------------------------<br>
<i>When the only tool you own is a hammer, every problem begins to
resemble a nail.</font></i></html>