[gmx-users] Cu

[K.A.Feenstra]

Markus O Kaukonen wrote:
> 
> Dear all,
> 
> Is there any change that copper could be modeled with Gromacs?
> 
> I quickly checked the manual and Cu was not there (but Fe was).

It is in the forcefield files, for example:
anton at rugmd37 > grep CU <gmx-dir>/share/top/ffG43a1.atp
 CU1+  63.54600 ;     copper (charge 1+)
 CU2+  63.54600 ;     copper (charge 2+)


-- 
Groetjes,

Anton
 _____________ _____________________________________________________
|             | Anton Feenstra       Dept. of Biophysical Chemistry |
|  _   _  ___,| K.A.Feenstra at chem.rug.nl    University of Groningen |
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