[gmx-users] Amber6.0 -> GROMACS3.1 ?

[Erik Lindahl]

Wolfgang Zocher wrote:

>
>
> David van der Spoel wrote:
>
>> Apart from performance benchmarks there are none that I know off. Do 
>> you mean force field comparisons?
>>
> Benchmarks would be fine if I can see how the setup (input data, etc.) 
> of Amber6.0 refers to equivalent setups in GROMACS. I'm very new to 
> the field of MD and so I need some guidance in doing my first steps.

Hi Wolfgang,

I don't think we added the comparison with AMBER/CHARMM/GROMOS96 
benchmarks to the website, but you can find them in the latest Gromacs 
article. Drop a line to David or me and we can send you a pdf file of it 
(J. Mol. Mod might not be available in your library).

Cheers,

Erik