[gmx-users] Time frames for collecting data

[Faezeh Pousaneh]

Dear Gromacs expert,

I am simulating a binary mixture at different temperatures above the
critical point. I am trying to obtain some properties like surface tension
and heat capacity. I have problem in where to start collecting data? so far
my way was:

First, I ignore the times where I am sure the equlibiration is reached,
lets say t0. Then I try to find a time frame after t0 which produce less
error for example for enthalpy. Is my way correct? but it is time consuming
since I have a big run and big system.
The case becomes important when I go close to the critical point, the
different time frames give really different results due to the fluctuation.
Could you help me how to choose the best time frame?

Thank you in advance,
Best regards