[gmx-users] MD simulation on 1 and 4 nodes

[David van der Spoel]

On Wed, 2003-03-26 at 16:11, Alexander Zuev wrote:
> 
> 
> David van der Spoel wrote:
> 
> > For a single molecule: very long, also dependent on temperature etc.
> >
> > For many molecules: not long at all. Statistics converge with
> > sqrt(Nmol).
> 
> Is it enough about 100 ps or it schould be about 1000 ps,
> for example, for protein with ~500 residues and ~4000 atoms, 300 K ?
It's a difficult question for which no good answer exists. At moderate
temperature it can take very long (microseconds or more) to sample all
conformations...


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++