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<div class="moz-cite-prefix">On 2/5/18 3:15 PM, Sanyam Kapoor wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPRc5XcYqTLjgUgVxgTwrs_5cUABZk_CtY+BbhBMJ9QtAgWBjw@mail.gmail.com">
<div dir="ltr">Hello everyone,
<div><br>
</div>
<div>I've been trying to familiarize myself with the Gromacs
codebase over the past couple weeks and have figured out
various control flows.</div>
<div><br>
</div>
<div>My question is in reference to the energy minimization step
via "<font face="monospace">do_steep</font>", which calls "<span
style="font-size:9pt"><font face="monospace">evaluate_energy</font></span>".
Am I correct in understanding that this is the only function
which calculates the potential energy of a topology state? It
appears that this function is very tightly coupled with the
multi-threading system and hence the concern.</div>
<div><br>
</div>
<div>My aim is to build a C wrapper around this function but
that will only be possible if I can get a bare bones energy
estimator from the topology.</div>
<div><br>
</div>
<div>Apologies for any technically incorrect statement, I don't
actually have a Molecular Dynamics background.</div>
<div><br>
</div>
</div>
</blockquote>
<br>
You should not invoke the energy minimizer at all. The process you
want to carry out is best done with mdrun -rerun and a .tpr file
that specifies zero MD steps:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy">http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy</a><br>
<br>
-Justin<br>
<pre class="moz-signature" cols="72">--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
<a class="moz-txt-link-abbreviated" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a> | (540) 231-3129
<a class="moz-txt-link-freetext" href="http://www.biochem.vt.edu/people/faculty/JustinLemkul.html">http://www.biochem.vt.edu/people/faculty/JustinLemkul.html</a>
==================================================
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