[gmx-users] Problem with free energy calculation
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jun 27 02:06:20 CEST 2002
On Tue, 2002-06-25 at 16:15, Oliver Konrad wrote:
> 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.!!
Did you make appropriate cut-ff corrections etc.? Is this a mutation
from water to methanol?
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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