On 4/19/14, 1:16 AM, sujithkakkat . wrote:
Hello Justin,
I tried the free energy calculations in your tutorial at different sets
of conditions. Also I repeated a simulation at the same conditions with
same parameters, thrice on the same computer on same number of processors.
The results
Mean of the three calculations is 4.35, standard error is 0.19. So this
seems statistically consistent. If you want to get more consistent
results, you'll need to run longer until the estimated statistical
uncertainty is lower. Also, the estimated uncertainty is often an
underestimate (BAR
Hello Justin,
I tried the free energy calculations in your tutorial at different sets
of conditions. Also I repeated a simulation at the same conditions with
same parameters, thrice on the same computer on same number of processors.
The results in the three cases where different (4.16 +/- 0.19
