[gmx-users] Solvation Free Energy Calculation

chris.neale at utoronto.ca chris.neale at utoronto.ca
Sun May 30 16:35:27 CEST 2010

Dear Emanuel:

We need you to be much more specific.

1. What link?
2. Even though it might be in the link, you should still provide us  
with a general protocol that you followed.


-- original message --

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.

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