Re: CGMD timestep

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Dec 08 2008 - 03:26:43 CST

On 12/7/08, BIN ZHANG <zhngbn_at_gmail.com> wrote:
> Dear all:
>
> I just find this link abut MARTINI forcefield (
> http://wiki.gromacs.org/index.php/Coarse_Grained_Force_Field
> ), which says "The force field has been parametrized to be valid in
> the range 0.02/0.04 ps."
> Does this argument also hold for NAMD?

dear bin,

please refer to your favorate text book on MD and
see that the maximum allowed time step is determined
by the fastest motions in your system (i.e. mass of particles
and stiffness of interactions), the magnitude of error you
are willing to accept and the stability of the time integration
algorithm employed. except for the last item everything does
not depend on the MD implementation and since practically
all widely used classical MD codes employ one over the Verlet
variants, also the last point is in practice irrelevant.
with that in mind, you should be able to answer your question
by yourself.

cheers,
   axel.

> Thanks a lot.
>
> Bin
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> -------------------------------------------------------------
> The tree of liberty must be refreshed from time to time with the blood
> of patriots and tyrants.
>
>

-- 
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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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