[gmx-users] Execute GROMACS during a time interval

[David van der Spoel]

Ismael De Andrés Presa wrote:
> On Mar, 6 de Junio de 2006, 4:42 pm, David van der Spoel dijo:
>> Ismael De Andrés Presa wrote:
> 
>>> 1º. Run GROMACS for 8 hours and how much simulated time it has
>>> generated.
>>>
>>> 2º. Generate a little simulation time with GROMACS having GROMACS and see
>>> how much it cost with 1, 2, ...8 nodes.
>>>
>>> For me the best option is the first one but I don´t know how I could do
> that. Any idea would be appreciated. Thanks In Advance.
>> 10 minutes is enough.
> 
> Hi David, thank you for your fast response but I haven´t understand you.
> Do you mean that 10 minutes of simulated time is enough (option 2) or 
> what?
> 
> How is the GROMACS parameter for that? Thanks again!
> 

just try out by varying nsteps.

> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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