<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>The plots show only fluctuations - are you expecting to see a straight line?</div><div><br></div><div>What does it mean that the job comes out ? did you ask only for 80 fs? or it stopped?</div><br><div><div>On Sep 26, 2013, at 7:44 AM, Bonakala Satyanarayana <<a href="mailto:satyanaray...@gmail.com">satyanaray...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 26, 2013 at 10:59 AM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">strange</blockquote></div>Dear Teo,</div><div class="gmail_extra"> Thank you for your reply. The temperature and energy are not converging during NVT simulation, furthermore they are increasing. As soon as my simulation enters into 80fs, job is coming out without any error. I thought increment in energy and temperature could be the possible error. <br>
<br><br clear="all"><div><div dir="ltr">Thank you<br><br>B.Satyanarayana, Ph. D<br>Molecular modeling lab<div>JNCASR<br>Bangalore</div></div></div>
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