<div>Hi!</div>
<div>Thanks for your mail. I used two different operating systems and in both I found this problem of the energy file recurring!! </div>
<div>Well I will go ahead and use the tpdconv to extend the simulations.</div>
<div>Thanks</div>
<div>JJ<br></div>
<div class="gmail_quote">On Sun, Apr 5, 2009 at 4:38 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">jayant james wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>Hi!<br>I ran a simulation for 1ns and I find that the energy file has been written only till 627 ps. I am wondering how to extend my simulations as I need the energy file (simulated with 1bar pressure)!!!<br>
I wonder why this is happening on a consistent basis. I cannot think of the energy file being large nor the operating system not being able to write it, because the .trr file is much larger than this file and is being written down succedfully till 1000ps. I am using GMX 4.0.<br>
I welcome any suggestions on how to extend the MD run and to overcome this energy file problem.<br></blockquote><br></div>You should be running version 4.0.4, and either way using checkpoints for your restarts. There's no GROMACS-related reason why your energy file should stop being written. It's rather more likely you or your filesystem have done something to cause the observations, but we can't tell what on this information.<br>
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