NWCHEM fragment file questions
Clicked A Few Times
6:34:09 AM PDT - Fri, May 25th 2012
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?

Clicked A Few Times
11:56:04 AM PDT - Fri, May 25th 2012
The meaning of these integers is as follows:

1: planar atom, e.g. C and N in a peptide bond
5: planar atom in a 5-membered ring
6: planar atom in a 6-membered ring
11: planar atom at junction of 5- and 6-membered rings
12: planar atom at junction of two 6-membered rings
0: anything else

These identifications are used to determine which out-of-plane torsions to define.

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]


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