[gmx-users] enthalpy

[David]

On Sat, 2004-06-26 at 02:18, parinald at unsl.edu.ar wrote:
> Hello:
>       I don´t know how to calculate the enthalpy, dH (or free energy, G)of
> solvation for ions when using g_energy. Thank you.
you need to perform free energy perturbation calculations. see manual.
>                                                   Pablo.
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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