I remember that 1-4 won't be scaled in the free energy code, right?<br><br><div>dawei</div><div><br><div class="gmail_quote">On Wed, Jun 1, 2011 at 3:24 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
<br>
Kukol, Andreas wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello, <br>
Is it possible to globally scale all non-bonded interactions by a factor ? I know there are energy exclusion groups, but that is an all or nothing approach, while I would like to reduce non-bonded interaction potentials to e.g. 10% of their normal value.<br>
<br>
If this is not possible, I suggest to have this as an option in the mdp-file.<br>
<br>
</blockquote>
<br>
You can do this with the free energy code.<br>
<br>
couple-moltype = system<br>
init_lambda = 0.9<br>
couple_lambda0 = vdw-q<br>
couple_lambda1 = none<br>
<br>
Please note, though, that such settings will result in massive performance loss, even for small systems. There is an open issue on the redmine server about this, but no resolution yet.<br>
<br>
-Justin<br>
<br>
-- <br>
========================================<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> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
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