Hello specialist£º
I recently did a hydrogen bond analysis with the commend of hbond in
ptraj.I successfully got the result with the guidance of TUTORIAL
B3,like below:
DONOR ACCEPTORH ACCEPTOR
atom# :res.atom atom# :res.atom atom# :res.atom %occupied distance angle
lifetime maxocc
| 66 :7.O | 2535 :808.H2 2533 :808.O | 1.44 2.864 ( 0.18) 23.75 (14.35)
10.4 ( 14.3) 39 | . -o |
| 26 :3.O | 1649 :513.H1 1648 :513.O | 1.25 2.833 ( 0.19) 28.13 (13.16)
15.0 ( 17.7) 40 | -- |
| 26 :3.O | 923 :271.H1 922 :271.O | 1.06 2.818 ( 0.15) 26.44 (12.00)
9.5 ( 7.8) 22 | o |
| 26 :3.O | 813 :234.H2 811 :234.O | 0.83 2.831 ( 0.23) 24.78 (14.76)
7.5 ( 10.1) 25 | o |
| 26 :3.O | 1650 :513.H2 1648 :513.O | 0.64 2.913 ( 0.20) 26.62 (15.85)
3.3 ( 2.5) 8 | - |
| 36 :4.O | 1649 :513.H1 1648 :513.O | 0.47 3.006 ( 0.20) 28.13 (16.80)
8.5 ( 4.5) 13 | - |
| 57 :7.N | 813 :234.H2 811 :234.O | 0.08 3.332 ( 0.09) 41.85 (12.30)
1.0 ( 0.0) 1 | |
| 26 :3.O | 812 :234.H1 811 :234.O | 0.08 3.122 ( 0.24) 24.33 ( 7.93)
3.0 ( 0.0) 3 | |
| 67 :8.N | 2535 :808.H2 2533 :808.O | 0.06 3.455 ( 0.01) 49.88 ( 4.00)
1.0 ( 0.0) 1 | |
| 36 :4.O | 1650 :513.H2 1648 :513.O | 0.06 3.417 ( 0.06) 59.16 ( 0.11)
1.0 ( 0.0) 1 | |
| 36 :4.O | 923 :271.H1 922 :271.O | 0.06 3.378 ( 0.10) 44.76 (13.28)
1.0 ( 0.0) 1 | |
| 36 :4.O | 813 :234.H2 811 :234.O | 0.06 2.975 ( 0.16) 49.75 ( 9.96)
1.0 ( 0.0) 1 | |
| 26 :3.O | 924 :271.H2 922 :271.O | 0.06 2.984 ( 0.35) 34.58 ( 7.44)
2.0 ( 0.0) 2 | |
| 6 :1.O | 812 :234.H1 811 :234.O | 0.06 3.366 ( 0.03) 42.67 ( 5.61) 2.0
( 0.0) 2 | |
| 157 :17.N | 1211 :367.H1 1210 :367.O | 0.03 3.444 ( 0.00) 58.81 (
0.00) 1.0 ( 0.0) 1 | |
| 156 :16.O | 1212 :367.H2 1210 :367.O | 0.03 3.244 ( 0.00) 52.88 (
0.00) 1.0 ( 0.0) 1 | |
| 86 :9.O | 1212 :367.H2 1210 :367.O | 0.03 2.977 ( 0.00) 14.26 ( 0.00)
1.0 ( 0.0) 1 | |
| 27 :4.N | 1649 :513.H1 1648 :513.O | 0.03 3.415 ( 0.00) 32.44 ( 0.00)
1.0 ( 0.0) 1 | |
| 6 :1.O | 813 :234.H2 811 :234.O | 0.03 3.261 ( 0.00) 56.53 ( 0.00) 1.0
( 0.0) 1 |
But I feel confused on some columns of value. What¡¯s the meaning of the
value in parentheses in column distance and angle? And what do the three
values
stand for in the column of lifetime maxocc ?
Thank you for your early reply!
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Received on Mon Jul 07 2014 - 03:30:02 PDT
