[CPMD-list] Equilibration of organic molecules in water

[Keta Jones]

Dear All,
                                                      
                                                      
                                
I have a pre-equilibrated structure of 107 water
molecules and one cl- ion. Now I want to study
one organic molecule( cycloxexanone ) in 107 water.
I somehow feel that cl- can be replaced by
cyclohexanone. It will be great if someone can guide
me to do this in details.
                                                      
                                                      
                                
Are there any easy other fast(in terms of eulibration
period) programmes so that I can
equlibrate these systems there and after that I can
study in CPMD ? From Aexl's webpage I came across
moldy.But can it handle the molecule like
cyclohexanone in water ? or will it be easy to extract
the input for CPMD for such system from moldy. I had
problems getting xyz format from moldy.
                                                      
                                                      
                                
Please help.Help will be greatly appreciated.
                                                      
                                                      
                                
Thanks in advance


=====
Keta
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