Hi, I did a little test and I answered myself to the previous question.
I changed the size of the chain for the calculation of the average of dH /
dlambda
(in this case I used a lambda of 0.56). I did time average ranging from 5 to
800ps
and it seems that convergence is achieved in 500ps. I show this link (
http://cromo.ufabc.edu.br/~fileti/web/teste.jpg)
another test, done with a simulation of 60ps and the other with simulations
of 500ps.
The difference is really significant.
Thank you
eef
std. dev. relative deviation of
standard --------- cumulants from those of
ps set average deviation sqrt(n-1) a Gaussian
distribition
cum. 3 cum. 4
5 SS1 7.281215e+00 8.698810e+01 1.739762e+00 0.495 0.035
10 SS1 -4.733164e+01 9.785019e+01 1.383949e+00 0.316 0.081
50 SS1 -1.446265e+02 1.259265e+02 7.964448e-01 -0.265 0.137
100 SS1 -1.569191e+02 1.263488e+02 5.650547e-01 -0.283 0.143
150 SS1 -1.705959e+02 1.368184e+02 4.995934e-01 -0.441 0.308
200 SS1 -1.716524e+02 1.394289e+02 4.409153e-01 -0.418 0.206
300 SS1 -1.623856e+02 1.388673e+02 3.585549e-01 -0.411 0.197
400 SS1 -1.566392e+02 1.377266e+02 3.079668e-01 -0.417 0.184
500 SS1 -1.562670e+02 1.365481e+02 2.730968e-01 -0.389 0.133
600 SS1 -1.513204e+02 1.364305e+02 2.490872e-01 -0.373 0.115
700 SS1 -1.500829e+02 1.351678e+02 2.284756e-01 -0.375 0.130
800 SS1 -1.506230e+02 1.350716e+02 2.191153e-01 -0.372 0.121
_______________________________________
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC
Rua Santa Adélia, 166 - Bloco B, Sala 1048
09210-170 Santo André - SP Brasil
+55.11.4437-8408
skype: eefileti
http://cromo.ufabc.edu.br/~fileti/
On Sat, Nov 22, 2008 at 4:30 PM, Eudes Fileti <[EMAIL PROTECTED]> wrote:
> Hi all,I am performing some free energy test calculations for benzene in
> water. How long should I run a simulation
> so that I get reliable result on my test?
> Thanks
> eef
> _______________________________________
> Eudes Eterno Fileti
> Centro de Ciências Naturais e Humanas
> Universidade Federal do ABC
> Rua Santa Adélia, 166 - Bloco B, Sala 1048
> 09210-170 Santo André - SP Brasil
> +55.11.4437-8408
> skype: eefileti
> http://cromo.ufabc.edu.br/~fileti/
>
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