[gmx-users] Re: multiple time step

[Erik Marklund]

Hi,

The core developers have the answer for this one, but I can make an 
educated guess:

Implementing it would mean a LOT of work and the rewards are small. The 
latter because most particles will have rougly the same oscillation 
period if one uses all-atom forcefields and turn on virtual sites and 
constrains the bonds, hence the point of having multiple time steps is lost.

Vitaly Chaban skrev:
> Chris,
>
> An interesting question...
>
> BTW, is there any philosophy of gromacs developers to avoid this
> algorithm in the MD engine?
>
> Vitaly
>
>
>
>   
>> multiple timesteps are not possible as far as gromacs 4.0.7. NAMD can do this.
>>
>>
>> -- original message --
>>
>> 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.
>>     


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
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erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/