Hi Justin,<div>I have <br>free-energy = no</div><div>in my .mdp file, but I still see this value in g_energy. </div><div>It should be absent or always 1 while the values by g_energy are close to 1 but still fluctuating along the trajectory.</div>
<div>So, can you explain me how the value is used by gromacs? </div><div><br></div><div>Francesco</div><div><div><br><div class="gmail_quote">2012/5/3 Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5"><br>
<br>
On 5/3/12 10:52 AM, francesco oteri wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear gromacs users,<br>
I am using g_energy to extract energies and I noticed that, amon the different<br>
groups,<br>
there groups like Lamb-Protein,Lamb-Water_and_<u></u>ions and other names I dont know.<br>
I am wondering whether exist a guide explaining the differet contribution<br>
displayed<br>
by g_energy;<br>
<br>
</blockquote>
<br></div></div>
Most are fairly obvious, others are discussed on <a href="http://gromacs.org" target="_blank">gromacs.org</a>. In the case of "Lamb-" terms, these are the lambda values when the free energy code is being utilized.<br>
<br>
-Justin<br>
<br>
-- <br>
==============================<u></u>==========<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>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
<br>
==============================<u></u>==========<span class="HOEnZb"><font color="#888888"><br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>Cordiali saluti, Dr.Oteri Francesco<br>
</div></div>