| 4:27:29 PM PDT - Thu, Apr 10th 2014 |
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Hi Prash,
I am not entirely sure what kind of calculation you are trying to do. You might be interested in either QM/MM calculations where the environment is typically represented using some classical model. Or you might be interested in solvation models where the environment is modeled with some dielectric medium. If you are interested in the latter then the COSMO model is probably what you want: http://nwchemgit.github.io/index.php/Release62:COSMO_Solvation_Model. In COSMO water is the default solvent and is represented by a specific value of the dielectric constant.
I hope this helps somewhat, otherwise please provide some more details on what exactly you are trying to do and I can provide better targeted answers.
Huub
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