[gmx-users] Implicit solvent

[Andrew Horsfield]

Hi,

I am interested in finding solvation energies using an implicit solvent so
that I can use geometry optimization instead of MD (to save time). As far
as I can see, Gromacs contains several components needed to do this
(solvent accessible surface calculation, electrostatic solver), but cannot
yet perform the full calculation.

1) Has anyone used Gromacs for implicit solvent calculations?

2) If so, how did you do it?

3) If not, is anyone working on introducing this functionality?

Cheers,

Andrew

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   Andrew Horsfield       e-mail: horsfield at fecit.co.uk 
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           Middlesex UB4 8FE, United Kingdom.           
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