[CPMD-list] sp geometry optimization with solvent

[Axel Kohlmeyer]

On Mon, 14 Jan 2008, Michal Roztoczynski wrote:

MR> dear all,
MR> 

MR> i'm looking for an example of input for optimization geometry 
MR> including solvent treated by MM (simple cube).i would be very 
MR> grateful to receive anything.

can you please elaborate a little about what _exactly_ you
are looking for. a classical FF cpmd input? or a qm/mm input? 
if the latter, for which qm/mm interface?

axel.

MR> 
MR> michal
MR> 
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MR> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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