[MMTK] TIP4P water potential in MMTK

Konrad Hinsen hinsen at cnrs-orleans.fr
Wed Feb 27 17:44:26 UTC 2008


On 26.02.2008, at 18:43, pierre-nicholas roy wrote:

> A student and I have implemented TIP4P in MMTK. We did it without
> dummy atoms in order to have a proper accounting of degrees of freedom
> for our particular application (semiclassical quantum dynamics).
> This is done with the chain rule to obtain gradient components on  
> atoms.

That sounds like a good approach to implement TIP4P.

> I will prepare a tarball containing the following files:
> setup.py (to build and install)
> MMTK_tip4p_dimer.c (where the gradient components are calculated)
> TIP4PdimerFF.py (the interface between C and python)
> dynamics.py (a simple script where the dynamics of water clusters is
> studied).
>
> Konrad: where should I send this? On the wiki? How?

That's a good question. I don't think the Wiki is a good place to  
distribute code.  The two solutions that seem most practical to me are

1) You send me the tar file, and I put it on the MMTK Web server.
2) You make the file available for download somewhere else, and I put  
a link to it on the MMTK Web site.

Konrad.
--
---------------------------------------------------------------------
Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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--
---------------------------------------------------------------------
Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
---------------------------------------------------------------------






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