[gmx-users] gromos96 charges

[Justin A. Lemkul]

najwa drici wrote:
> Hi all
> 
> I would like to know,
> 
> Where gromos96 charges and vdw parameters come from?
> 

Empirical fitting such that model compounds fit condensed-phase behavior 
(density, enthalpy of vaporization, etc).

> And how the total charge, for a protein fragment is determined with gromacs?
> 

It's simply the sum of the partial charges on all the constituent atoms.

-Justin

> Cordially DRICI nedjoua
> 

-- 
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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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