[gmx-users] Water models and force fields

[Anton Feenstra]

Lieven Buts wrote:
> 
>   I was reading through the (freely available) article on
> protein force fields in the "Encyclopedia of Computational
> Chemistry" (http://www.mrw.interscience.wiley.com/ecc/) and
> noticed the following:
> 
>    "... Popular water models include the TIP3P and TIP4P models
>    and the SPC and SPC/E models. Many force fields are designed
>    to work with a particular water model to obtain a proper
>    balance between the solvent and solute external interactions.
>    Using a different water model than that prescribed for a
>    particular force field may alter this balance. ..."
> 
>   Does this have any implications for the choice of water model
> in GROMACS?

Indeed. The forcefields available in Gromacs (i.e. gmx* & G43*) 
were designed for and with SPC or SPC/E. These two water models 
are to a large extent interchangable where SPC is slightly more
accurate in a dynamical sense, and SPC/E in a thermodynamical
sense (i.e. on averages etc.). 


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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