<div>Hello Berk and Justin. Thanks for the help. </div><div>In fact I was not using hardcore for electrostatic interactions </div><div>and also had a silly error in my topology. I fix everything and </div><div>now is working perfectly, without the giant peak near lambda = 0. </div>
<div>Bests</div>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciências Naturais e Humanas<br>Universidade Federal do ABC<br>Rua Santa Adélia, 166 - Bloco B, Sala 1048<br>09210-170 Santo André - SP Brasil<br>
+55.11.4437-8408<br>skype: eefileti<br><a href="http://cromo.ufabc.edu.br/~fileti/">http://cromo.ufabc.edu.br/~fileti/</a><br>
<br><br><div class="gmail_quote">On Wed, Mar 18, 2009 at 11:44 AM, Eudes Fileti <span dir="ltr"><<a href="mailto:fileti@ufabc.edu.br">fileti@ufabc.edu.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>Berk Hello, thank you for your attention. </div><div>My system has 24 hydroxyl groups, and in ethanol, there should be more than 20 solute-solvent hydrogen bonds </div><div>being erased simultaneously (not to mention the possible intramolecular HB's).</div>
<div><br></div><div>I did the simulation using the following protocol:</div><div><br></div><div>1) I made disappear the electrostatic interactions turning off the charges (by 200ps), </div><div>2) At the sequence I made disappear the LJ interactions (for more 200ps) </div>
<div>3) Finally I performed a run of 0.5ns.</div><div><br></div><div>Do you think I should extend further the time of the simulations? </div><div>This will solve the huge peak at lambda = 0? </div><div><br></div><div>One more thing. Sorry, but so far I can not understood the reason </div>
<div>for not to use sc-power=2, which in this case can reduce dramatically </div><div>the errors associated with the integral of dG/dlambda.</div>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciências Naturais e Humanas<br>
Universidade Federal do ABC<br>Rua Santa Adélia, 166 - Bloco B, Sala 1048<br>09210-170 Santo André - SP Brasil<br>+55.11.4437-8408<br>skype: eefileti<br><a href="http://cromo.ufabc.edu.br/~fileti/" target="_blank">http://cromo.ufabc.edu.br/~fileti/</a><br>
<br></blockquote></div><br>