[gmx-users] Problem with free energy calculation

[Oliver Konrad]

Hi all,
i´m trying an free energy calculation of the solvation energy for one
methane molecule in a box of water.

I have made 20 simulations for different values of lambda from 0 to 1
and integrated the resulting free energy, but the energy is far too
large. I got a solvation energy of nearly 30 kJ/mol.!!


I have attached my files to this mail and hope that someone can help
with my problem.

thanks in advance
   O. Konrad






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