How to define molecule?

lml... at gmail.com lml... at gmail.com
Sun May 13 02:30:37 CEST 2007


I want to print the dipole moment for each water molecular.   As Joost
and Matt suggested, I try to  use COORD to define  molecule. When I
just calculate H2O system, everything is ok.  But when the system
include Na or Cl atom, then QS can not run

  &COORD
    O   0.000000    0.000000   -0.065587 H2O
    H   0.000000   -0.757136    0.520545 H2O
    H   0.000000    0.757136    0.520545 H2O
#    NA  0                0                 5              NA  ! with
this line, QS can not run

    &END COORD

and a

    &TOPOLOGY
      CONNECTIVITY GENERATE
    &END TOPOLOGY

How can I define molecues for the systems including NA, CL and H2O?


Thanks

Limin




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