<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>On May 16, 2012, at 2:48 PM, Michael Tomasini wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hello,<br> I was wondering if there was a way to read in charges from a .mol2<br>file in order to use those charges in the minimize structure utility.<br> By default, it seems that minimize structure adds charges which can<br>be a rather time-consuming step. If I already have the charges in a<br>.mol2 file, can these charges simply be used for the minimization?</div></blockquote><br></div><div>Hi Mike,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Though Chimera should probably offer the option of honoring charges that are already assigned, that wouldn't really save you any time here because minimization also requires atom types and therefore the antechamber program that computes charges and atom types would still have to be called -- and there seems to be no option to have antechamber compute <i>only</i> atom types so it would take the same amount of time.</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>I'm sorry I don't really have a solution for you.</div><div><br></div><div>--Eric</div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>Eric Pettersen</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>UCSF Computer Graphics Lab</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> </span><a href="http://www.cgl.ucsf.edu">http://www.cgl.ucsf.edu</a></font></p><br class="Apple-interchange-newline"></div></span> </div><br></body></html>