[Dock-fans] energy score
al.s.nascimento at gmail.com
Wed Sep 30 06:48:36 PDT 2009
In principle, the grid score is already computed as a sum of electrostatics
and vdw terms in a usual force field form and is given in kcal/mol units.
You can easily convert to kj/mol (1kcal/mol = 4.184 kJ/mol );
Hope that helps,
On Wed, Sep 30, 2009 at 2:39 AM, hannah pamela tan
<hpdiamantetan at yahoo.com>wrote:
> Good day.
> i got these energy scores.
> Grid Score: -62.578217
> vdw: -35.679798
> es: -26.898418
> how can i convert this to cal/mol or joules/mol? please help. thanks!
> can somebody tell me which formula to use for the calculation of binding
> and docking energies? thanks again.
> God bless!
> Smile! Jesus loves yah!
> Dock-fans mailing list
> Dock-fans at docking.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Dock-fans