[gmx-users] drude oscillator with thole polarization

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 27 19:36:14 CEST 2010

On 2010-08-27 18.14, kyu at chem.wisc.edu wrote:
> Hello gmx-users,
> I am trying to implement a Drude oscillator model with Thole
> polarization in Gromacs 4.0.5. As the manual stated, it is implemented
> in Gromacs, but no further instructions can be found in manual. An
> example of water ( sw.itp ) can be found, but there is no thole
> polarization example. Also I have found an email in the developers' list
> (http://oldwww.gromacs.org/pipermail/gmx-developers/2009-January/002966.html)
> saying this function has some problems with parallel running. Is that
> fixed with newer version of Gromacs? Also could anyone give me an
> example or even better, a detailed instruction about this function?
I will send you some stuff off-list.

> Best regards,
> Kuang Yu
> kyu at chem.wisc.edu
> 2010-08-27
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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