AMBER Archive (2007)

Subject: AMBER: closest water molecules with 8 angstroms

From: nag raj (nagaraju_chem_at_yahoo.co.in)
Date: Wed Dec 19 2007 - 00:52:45 CST

Dear Amber users,
                               I solvated beta-cyclodextrine using TIP3P solvent box. In mdrun trajectory 80 conformations are saved. I want to know the number of water molecules within 8 angstroms to cyclodextrine (solute) in each conformation.
                       I looked into the ptraj module, closest and solvent commands are giving number of water molecules as mentioned in input but not restricted to distances.
                   Any suggestion is appreciated.
   
                                                                            with best regards,
                                                                             Nagaraja Mulpuri.
                              

       
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