[gmx-users] drude oscillator with thole polarization

[kyu at chem.wisc.edu]

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?

Best regards,

Kuang Yu
kyu at chem.wisc.edu
2010-08-27

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