[gmx-users] Reproducibility in free energy calculations.

[sujithkakkat .]

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 , 4.36
+/-0.14 , 4.54 +/-0.15 kJ/mol ) . I am not surprised, since I thought that
this might happen to a small system (241 water + 1 methane). However, I
want to be sure that this is OK. I guess in cases like this I should go for
an average value of many runs.


Regards,

Sujith.