Antw: [gmx-users] multiple time step

[Erik Marklund]

Hi,

I don't know what you aim to study, but consider the benefits and 
drawbacks of the programs and integration algorithms carefully if you 
want to use the multiple timestep algorithm to perform speedy 
calculations. More specifically: Is e.g NAMD with the multiple timestep 
algorithm really faster than gromacs with a uniform timestep? If you on 
the other hand want to compare integration schemes or something along 
those lines, then it's another matter of course.

Erik

Emanuel Peter skrev:
> Hallo,
>
> I would try to use the program protomol.
> There are many possibilities for performing multiple timestepping.
>
> Emanuel
>
>
>   
>>>> oguz gurbulak  29.06.10 15.41 Uhr >>>
>>>>         
>
>
>
>
> Dear All, 
>
>
>
>
> Is it possible to carry out  multiple time step  molecular
> dynamics simulations
> in Gromacs
> 4.0. versions ? Could you
> please give me some information about this issue ? 
>
> Thank you very much for your attention. 
>
> Kind regards.
>
>
>
>
>       
>   


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/