:)<br><br>I am basically a Charmm and Amber user and I have used Gromacs 3.X coupe of years ago. Now, for some reason I need to use Gromacs-4.x again. My old PBS script is not working anymore for this newer version for Gromacs. I just wanted to see if there is anything special required for the newer version for Gromacs and that is way I wanted to see a working script. <br>
<br>Sincerely, <br><br><div class="gmail_quote">On Sun, Sep 12, 2010 at 7:27 PM, KS Rotondi <span dir="ltr"><<a href="mailto:ksr@chemistry.umass.edu">ksr@chemistry.umass.edu</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;">
<div style="word-wrap: break-word;">I apologize to all for this, as I meant it to be a single reply; but as someone who has quietly watched the soon Dr. Lemkul bust his chops providing first class advice/assistance to any and all, usually w/in 15 min, everyday for years, I could not abide someone suggesting less than complete commitment to help on Justin's part.<div>
<br></div><div>KSR</div><div><div></div><div class="h5"><div><br><div><div>On Sep 12, 2010, at 6:27 PM, KS Rotondi wrote:</div><br><blockquote type="cite"><div style="word-wrap: break-word;"><div>it must be hard to do your own research </div>
<br><div><div>On Sep 12, 2010, at 5:52 PM, manoj singh wrote:</div><br><blockquote type="cite">Thanks for reminding me the existence of Google. <br>It must be hard to copy and paste few lines of the PBS script than advertising the Google. <br>
<br><div class="gmail_quote">On Sun, Sep 12, 2010 at 5:23 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</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;">
<div><br> <br> manoj singh wrote:<br> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Thanks for the reply!<br> <br> I will be very thankful if you can send me whatever you have.<br>
<br> I will change that according to my system.<br> <br> </blockquote> <br></div> If you know enough to make changes, then you probably know enough to get up and running. A Google search for "example PBS script" turns up nearly 4 million results, the first of which contains much of the necessary basic information.<br>
<br> -Justin<br> <br> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div> <br> <br> On Sun, Sep 12, 2010 at 5:09 PM, Justin A. Lemkul <<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a> <mailto:<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>>> wrote:<br>
<br> <br> <br> manoj singh wrote:<br> <br> Hi,<br> <br> I will be very thankful if someone can share a sample pbs script<br> for running Gromacs-4.5.<br> <br> <br> Contact your system admins. There are far too many variables for<br>
such a setup for anyone here to send such information.<br> <br> -Justin<br> <br> Thanks!<br> <br> <br> -- ========================================<br> <br> Justin A. Lemkul<br> Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br> MILES-IGERT Trainee<br> Department of Biochemistry<br> Virginia Tech<br> Blacksburg, VA<br></div> jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> <<a href="http://vt.edu" target="_blank">http://vt.edu</a>> | (540) 231-9080<div>
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