I am going to be testing alternative loop conformations and want to know the energy of each conformation.<br><br><div class="gmail_quote">On Tue, Jul 14, 2009 at 8:13 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="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">Ilya Chorny wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Can one call mdrun within analysis code without doing a system call?<br>
</blockquote>
<br></div>
Well, yes, but you'll have a hell of a time setting up and cleaning up if you want to do more than one, since mdrun does not do much cleaning up after itself. Invoking a child mdrun process and extracting the result from its .edr/.log file is by far the easier approach.<br>
<br>
There may be other approaches (e.g. ffscan) that could be suitable if we knew why you needed a single-point from an analysis code.<br><font color="#888888">
<br>
Mark</font><div><div></div><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Ilya Chorny Ph.D.<br><br>