Re: [ESPResSo-users] Python status

[Michael Winokur]

Hello Georg and Rudolf,

Thanks for the respective replies. 

I am really just ramping up the learning curve and am easily tripped up.

For example in Python:
system.non_bonded_inter[0,0].lennard_jones.set_params(epsilon=1,sigma=1,cutoff=1.5,shift=" auto ")

generated an error message (which was a rote copied example) whereas
system.non_bonded_inter[0,0].lennard_jones.set_params(epsilon=1,sigma=1,cutoff=1.5,shift="auto")

does not.

Many examples of TCL simulations include:  set skin

but with Python:  system.skin=0.4  yields "AttributeError: System does not have the attribute skin."

For myself I am looking to simulate polymers containing phenylene rings (and related system) using the Gay-Berne potential (to coarse grain rigid ring subunits).  With the Gay-Berne potential I presume I will need an anisotropic rotational inertia as well.   I am really a novice in these matters.

Thanks again.

Michael

 

On Mon, Dec 12, 2016 at 9:08 AM, Rudolf Weeber <address@hidden> wrote:

Hi Michael,
On Fri, Dec 09, 2016 at 02:54:27PM -0600, Michael Winokur wrote:
> In August I was told by Rudolf that the python interface was about 80%
> complete.  I've just now downloaded the git master-espresso release and
> compiled espresso (the python-espresso src cmake broke on my computer).
We are in the process of splitting the tcl and python branches. Please use the "python" branch for all things Python.

Since the last time we wrote, three important things have been added to the Python interface
* Constraints (walls, etc.)
* Electrokinetics
* Most of the observables/correlators framework

Also, most of the tutorials are now available for Python, which should make the transition easier.

Regards, Rudolf