<div>Hi, I did a little test and I answered myself to the previous question. </div><div>I changed the size of the chain for the calculation of the average of dH / dlambda </div><div>(in this case I used a lambda of 0.56). I did time average ranging from 5 to 800ps </div>
<div>and it seems that convergence is achieved in 500ps. I show this link (<a href="http://cromo.ufabc.edu.br/~fileti/web/teste.jpg">http://cromo.ufabc.edu.br/~fileti/web/teste.jpg</a>) </div><div>another test, done with a simulation of 60ps and the other with simulations of 500ps. </div>
<div>The difference is really significant. </div><div>Thank you </div><div>eef</div><div><br></div><div> std. dev. relative deviation of</div><div> standard --------- cumulants from those of</div>
<div>ps set average deviation sqrt(n-1) a Gaussian distribition </div><div> cum. 3 cum. 4</div><div>5 SS1 7.281215e+00 8.698810e+01 1.739762e+00 0.495 0.035</div>
<div>10 SS1 -4.733164e+01 9.785019e+01 1.383949e+00 0.316 0.081</div><div>50 SS1 -1.446265e+02 1.259265e+02 7.964448e-01 -0.265 0.137</div><div>100 SS1 -1.569191e+02 1.263488e+02 5.650547e-01 -0.283 0.143</div>
<div>150 SS1 -1.705959e+02 1.368184e+02 4.995934e-01 -0.441 0.308</div><div>200 SS1 -1.716524e+02 1.394289e+02 4.409153e-01 -0.418 0.206</div><div>300 SS1 -1.623856e+02 1.388673e+02 3.585549e-01 -0.411 0.197</div>
<div>400 SS1 -1.566392e+02 1.377266e+02 3.079668e-01 -0.417 0.184</div><div>500 SS1 -1.562670e+02 1.365481e+02 2.730968e-01 -0.389 0.133</div><div>600 SS1 -1.513204e+02 1.364305e+02 2.490872e-01 -0.373 0.115</div>
<div>700 SS1 -1.500829e+02 1.351678e+02 2.284756e-01 -0.375 0.130</div><div>800 SS1 -1.506230e+02 1.350716e+02 2.191153e-01 -0.372 0.121</div><div><br></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 Sat, Nov 22, 2008 at 4:30 PM, 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;">
Hi all,<div>I am performing some free energy test calculations <div>for benzene in water. How long should I run a simulation </div><div>so that I get reliable result on my test?<br clear="all">Thanks</div><div>eef</div><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>
</div></div>
</blockquote></div><br>