[gmx-users] Forcefield parameters

[Justin A. Lemkul]

Sai Pooja wrote:
> Hi,
>  
> I want to change the non-bonded parameters to modify the interaction 
> between water molecules and protein molecules.
>  
> I am using CHARMM forcefield with Tip3p water.
>  
> The ffnonbonded.itp file of the forcefield has non-bonded parameters for 
> tip3p water. Can I achieve the above by changing these parameters?
>  

That depends on your definition of "modify," but yes, in a way, you can make 
changes here.

> If yes, will this also change the non-bonded parameters for water - 
> water interaction?
>  

Yes.

-Justin

> Pooja
> 
> -- 
> Quaerendo Invenietis-Seek and you shall discover.
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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