MD Primer

[Axel]

On Jan 19, 4:09 am, "Jack Shultz" <jackyg... at gmail.com> wrote:
> Would someone be able to recommend a good primer on Molecular Dynamics
> theory that could help enlighten me on CP2K?

hmmm....
those are essentially two different topics.

i would not recommend to learn MD with CP2K. you should be much
better off with one of the existing packages for classical MD with
good
tutorials and a more forgiving input syntax.

learning to use CP2K (well), is a second step and it would be much
easier
if you know the underlying theory and methods as there is next to no
documentation (yet) that addresses "newbies". please also keep in
mind,
that CP2K is much more than just MD (which currently somewhat implies
using using classical, pairwise additive potentials). CP2K is a
framework
with modules that allow calculation of total energies, forces and
related
properties with very different methods and underlying theory and use
them for MD, MC, geometry optimization, (free) energy maps and so on.

it is exactly the strenght of CP2K (its flexibility) that IMO
generates the
rather steep learning curve. i hope you agree that it is easier to
learn
sawing with a regular saw than with a swiss army knife.

cheers,
    axel.

p.s.: since CP2K has so many other methods included, i'd suggest you
get hold of a copy of andrew r. leach's book 'molecular modeling -
principles
and applications'. he has 'stolen' the good stuff from a lot of more
specialized
books on the individual subjects and thus is giving a good overview.
>
> Jack