[gmx-users] question about implicit solvent MD simulation

Mark Abraham Mark.Abraham at anu.edu.au
Sun Apr 16 18:14:17 CEST 2006

Linchen Gong wrote:
> Dear gromacs users,
>      Hi, I'm new for gromacs.
>      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?

gromacs doesn't do implicit solvent MD simulation. Moreover those
electrostatic treatments are only applicable to explicit solvent MD
simulation - although they are the most closely allied with implicit
methods. It sounds like you need to do some more background reading
about what you are trying to achieve.


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