<div dir="ltr">Hi Vidhya,<br><br>You can also find the qmmm_examples in your downloaded gromacs source code: gmx-3.3.1_qmmm-1.3.2. <br><br>location:<br>gmx-3.3.1_qmmm-1.3.2/share/qmmm_examples<br><br>You will find the templates of <span><font color="#0000ff">'CPMD_inp.tmpl' and <span><font color="#0000ff">'runcpmd'</font></span></font> </span>there in the examples. However, all the runcpmd templates seem to be for parallel run. If you use a serial version for CPMD, just use the following line in your runcpmd (instead all those lamboot, lamclean, mpirun)<br>
<span><font color="#0000ff"><span></span></font></span><br> (path to cpmd executable)/cpmd.x CPMD_inp.run<br><br>or simply<br><br> cpmd.x CPMD_inp.run<br><br>if cpmd.x is globally accessible.<br><br>pb.<br><br><div class="gmail_quote">
On Wed, Aug 20, 2008 at 6:55 AM, vidhya sankar <span dir="ltr"><<a href="mailto:scvsankar_agr@yahoo.com">scvsankar_agr@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
<div> </div>
<div>dear sir,</div>
<div> i am vidhya sankar speaking . i am not able to down load QM/MM exampiles files since it take much time and huge memory (156Mb) often net is disconnected </div>
<div>could you please send some example input files of CPMD part mainly <span><font color="#0000ff">'CPMD_inp.tmpl' <span><font color="#0000ff">'runcpmd'</font></span></font><font color="#000000"> ? </font></span></div>
<div><span><font color="#000000">please i am expecting your reply soon </font></span></div>
<div> </div>
<div> </div>
<div> </div>
<div><br><br>--- On <b>Fri, 15/8/08, Pradip Biswas <i><<a href="http://biswas.pk" target="_blank">biswas.pk</a>@<a href="http://gmail.com" target="_blank">gmail.com</a>></i></b> wrote:<br></div>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;">From: Pradip Biswas <<a href="http://biswas.pk" target="_blank">biswas.pk</a>@<a href="http://gmail.com" target="_blank">gmail.com</a>><br>
Subject: [gmx-users] New Gromacs-CPMD QMMM webpage<br>To: <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>Date: Friday, 15 August, 2008, 4:41 AM<div><div></div><div class="Wj3C7c"><br><br>
<div>
<div dir="ltr">Dear Users,
<div><br></div>
<div>The modified Gromacs code for Gromacs-CPMD QMMM is now available at:</div>
<div><br></div>
<div><a href="http://www.tougaloo.edu/research/qmmm/" rel="nofollow" target="_blank">http://www.tougaloo.edu/research/qmmm/</a><br></div>
<div><br></div>
<div>Please note that we fixed a bug related to MM layering in the version gmx-3.3.1_qmmm-1.3.1 and uploaded a new version, gmx-3.3.1_qmmm-1.3.2. If you are using version 1.3.1, you should upgrade to v-1.3.2 or contact us (<a href="http://biswas.pk/" rel="nofollow" target="_blank">biswas.pk</a>@<a href="http://gmail.com/" rel="nofollow" target="_blank">gmail.com</a>) to fix the typos in v-1.3.1.</div>
<div><br></div>
<div>The site <a href="http://comppsi.csuohio.edu/groups/qmmm.html" rel="nofollow" target="_blank">http://comppsi.csuohio.edu/groups/qmmm.html</a> is offline because of lab renovation and will not be maintained hereafter. The Gromacs-CPMD page will henceforth be continued in the above mentioned site.</div>
<div><br></div>
<div>Cheers,</div>
<div>Pradip K Biswas.</div>
<div><br></div>
<div><br></div></div></div></div></div><pre>_______________________________________________
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>
<a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a>.
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a></pre></blockquote></td></tr></tbody></table><br><div class="WgoR0d">
<hr size="1"> Connect with friends all over the world. <a href="http://in.rd.yahoo.com/tagline_messenger_1/*http://in.messenger.yahoo.com/?wm=n/" target="_blank"> Get Yahoo! India Messenger.</a></div><br>_______________________________________________<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" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br></div>