[gmx-users] Coulomb Energy

[Mark Abraham]

On 18/12/2011 7:41 PM, Saba Ferdous wrote:
>
> Dear Gromacs experts,
>
> I want to ask about coulomb energies. Like if coulomb-SR and coulomb-14
> show high RMSD then what should we interpret from such results??

Nothing. The fact that it is convenient to compute and report those 
terms separately doesn't mean there's any connection with a useful 
observable. Force fields are parametrized to reproduce some experimental 
and/or computational data. There's no a priori reason to suppose that 
bits and pieces of the force field in isolation have any particular 
connection to any such observable.

Mark

>
>  Average Coulomb Energy (kJ/mol)
>
> -1.62657e+06
>
> RMSD
>
> 2236.85
>
> Error Estimation
>
> 150
>
> Total drift (kJ/mol)
>
> -894.82
>
>
> Many thanks
> -- 
> Saba Ferdous
> Research Scholar (M. Phil)
> National Center for Bioinformatics
> Quaid-e-Azam University, Islamabad
> Pakistan
>
>
>

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