From NWChem
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| 6:34:09 AM PDT - Fri, May 25th 2012 |
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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?
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Edited On 6:36:05 AM PDT - Fri, May 25th 2012 by Lmyiop
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| 11:56:04 AM PDT - Fri, May 25th 2012 |
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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.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 11:58:51 AM PDT - Fri, May 25th 2012 |
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The formats of MD files are now listed here: http://www.nwchem-sw.org/index.php/Release61:Format_of_MD_Files
Thanks,
Bert
Quote:Lmyiop May 25th 1:34 pmThis 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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