<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Nov 6, 2008, at 14:48 , Berk Hess wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div class="hmmessage" style="font-size: 10pt; font-family: Verdana; ">Hi,<br><br>I fixed the virtual site charge group issue in mdrun for 4.0.1.<br>Now vsite aromatics will run fine.<br><br>But there is still an issue in pdb2gmx for some proteins<br>when selecting the OPLS force field.<br>I hope we can fix this for 4.0.1.</div></span></blockquote><div><br></div><div>Is it something serious? When does it occur?</div><br><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div class="hmmessage" style="font-size: 10pt; font-family: Verdana; ">Berk<br><br>> Date: Tue, 4 Nov 2008 11:32:46 -0500<br>> From:<span class="Apple-converted-space"> </span><a href="mailto:chris.neale@utoronto.ca">chris.neale@utoronto.ca</a><br>> To:<span class="Apple-converted-space"> </span><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> Subject: [gmx-users] RE: vsite problem in gromacs 4.0<br>><span class="Apple-converted-space"> </span><br>> Hi Berk,<br>><span class="Apple-converted-space"> </span><br>> I have taken the information from these posts and created a wiki page<span class="Apple-converted-space"> </span><br>> on the topic:<span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><a href="http://wiki.gromacs.org/index.php/Removing_fastest_degrees_of_freedom">http://wiki.gromacs.org/index.php/Removing_fastest_degrees_of_freedom</a><br>><span class="Apple-converted-space"> </span><br>> However, I was unable to add a link to<span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><a href="http://wiki.gromacs.org/index.php/Category:Beginners">http://wiki.gromacs.org/index.php/Category:Beginners</a><span class="Apple-converted-space"> </span>as the edit tab<span class="Apple-converted-space"> </span><br>> only allowed me to edit the top content of that page, and not the<span class="Apple-converted-space"> </span><br>> subcategories.<br>><span class="Apple-converted-space"> </span><br>> If you have time to edit this new page then that would be great. Also,<span class="Apple-converted-space"> </span><br>> if anybody knows how to link it then that would also be great.<br>><span class="Apple-converted-space"> </span><br>> Thanks,<br>> Chris.<br>><span class="Apple-converted-space"> </span><br>><span class="Apple-converted-space"> </span><br>> _______________________________________________<br>> gmx-users mailing list<span class="Apple-converted-space"> </span><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>><span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>> Please search the archive at<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/search">http://www.gromacs.org/search</a><span class="Apple-converted-space"> </span>before posting!<br>> Please don't post (un)subscribe requests to the list. 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Read<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br><br><hr>Express yourself instantly with MSN Messenger!<span class="Apple-converted-space"> </span><a href="http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/" target="_new">MSN Messenger</a><span class="Apple-converted-space"> </span>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/search">http://www.gromacs.org/search</a><span class="Apple-converted-space"> </span>before posting!<br>Please don't post (un)subscribe requests to the list. Use the<span class="Apple-converted-space"> </span><br>www interface or send it to<span class="Apple-converted-space"> </span><a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a></div></span></blockquote></div><br></body></html>