[gmx-users] Solvation Free Energy Calculation

Emanuel Birru Emanuel.Birru at pharm.monash.edu.au
Fri May 28 02:29:24 CEST 2010


I am using Gromacs to calculate solvation of free energy calculation. First I tried the tutorial I found on the following link and run all the simulations for different lambda values 36 run for both in water and in vacuum and I got 25215.67 is gromacs calculate this in J or KJ? Even if it in J its way far from the toluene solvation of free energy (-3.1KJ/mol). I got some warnings while I was running the g_analyze which says  "tau2 is longer than the length of the data (100) invalid fit (statistics might be bad) will fix tau2 at the total time 100", I got this warning for few runs not for all the runs.

Any suggestion,

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