(no subject)

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Aug 23 2011 - 09:37:15 CDT

On Thu, Aug 18, 2011 at 5:59 AM, Andrea Holfelder
<andreaholfelder_at_gmx.com> wrote:
> Is it possible to create an RHDO lattice as a PBC unit cell for MD
> simulations in NAMD ?
> I have read/heard that RHDO lattice is better and faster tha cubic etc.
> units.

where have you read/heard this?
are you sure this is not rather old information?
was there any proof?

usually the processing of orthogonal cells is
much faster. only if you want to reduce the
number of solvating molecules to the extreme
minimum, than you have an advantage, but in
the age of many-core processors, this is
rarely justified. you'll save yourself a lot of
trouble in post-processing and analysis with
an orthogonal cell, too.

axel.

>
>
> ----
> Andrea Holfelder

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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