[gmx-users] questions about implicit solvent simulation

X.Periole X.Periole at rug.nl
Mon Apr 17 10:49:09 CEST 2006

Dear Linchen,

As Mark already told you there is no implicit solvent
implementation in GROMACS ! The reaction field and
generalized reaction field options are corrections to the
long range electrostatic interactions.
If you want to use an different dielectric cosntant than
one you have to specify it in the mdp file with the
keywork epsilon. Check out the manual for this, it must
be indicated.

>     I want to do a implicit solvent MD simulation. I 
>wonder whether gromacs can fullfill the goal, if so, 
>which option should I choose for electrostatics, reaction 
>field or generalized reaction field? And what rcoulomb 
>value is appropriate? if not, could I do a energy 
>minimization for my protein in an enviroment of 
>dielectric constant other than 1?
>     Thanks a lot for your attention:)


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