Hi all,
I opened the prep file, and see something as:
...
3,4-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G*
34gA.dat
WgA INT 0
CORRECT OMIT DU BEG
-0.1940
1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000
2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000
3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000
4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5090
5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000
6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740
7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830
8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000
9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2760
10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000
....
I guess the last column are atomic charges, the second-to-last seems to be
some kind of phase shifts for dihedral parameters, and the third-to-last
column equilibrium angles? The fourth-to-last equilibrium bond lengths?
But I do not understand what are those first three DUMM atoms for? What
-0.1940 stands for? What are the letters and numbers from 4th to 7th columns
mean? And what kind of combination rules, if any, are used for equilibrium
bond lengths, bond angles, and dihedral phase shifts?
Or could anyone just direct me to the right documentation to read?
Thanks,
Yun Shi
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Received on Wed Aug 17 2011 - 17:00:02 PDT
