NWCHEM fragment file questions

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Forum Vet

11:58:51 AM PDT - Fri, May 25th 2012

The formats of MD files are now listed here: http://nwchemgit.github.io/index.php/Release61:Format_of_MD_Files

Thanks,

Bert

Quote:Lmyiop May 25th 1:34 pm

This is the NWCHEM fragement file

  20 N9A  N*        0    5    0    1    1   -0.025100    0.000000

  21 C8A  CK        0    5    0    1    1    0.200600    0.000000

  22 H8A  H5        0    0    0    1    1    0.155300    0.000000

  23 N7A  NB        0    5    0    1    1   -0.607300    0.000000

  24 C5A  CB        0   11    0    1    1    0.051500    0.000000

  25 C6A  CA        0    6    0    1    1    0.700900    0.000000

  26 N6A  N2        0    1    0    1    1   -0.901900    0.000000

Can anybody know fragment file format  and please tell me the exact meaning of "6", "5", "0", "11" and "1" in the fifth column  in  NWCHEM fragment file?[/quote]