[gmx-users] Implicit solvent

Andrew Horsfield horsfield at fecit.co.uk
Wed Feb 27 18:26:39 CET 2002


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?



   Andrew Horsfield       e-mail: horsfield at fecit.co.uk 
    FECIT, Hayes Park Central, Hayes End Road, Hayes,
           Middlesex UB4 8FE, United Kingdom.           
   phone: +44-(0)20-8606-4653  FAX: +44-(0)20-8606-4422 

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