Research Article
ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
Table 1
*.itp files of folic acid before (left) and after (right) applying ITP Adjuster 1.0.
| | Nr | Type | resnr | resid | Atom | cgnr | Charge | Mass | Nr | Type | resnr | resid | Atom | cgnr | Charge | Mass |
| | 1 | CR1 | 1 | FOL | C15 | 1 |
0.022
| 12.0110 | 1 | CR1 | 1 | FOL | C15 | 1 |
0.113688
| 12.0110 | | 2 | HC | 1 | FOL | H15 | 1 |
0.058
| 1.0080 | 2 | HC | 1 | FOL | H15 | 1 |
0.091572
| 1.0080 | | 3 | NR | 1 | FOL | N3 | 1 |
−0.434
| 14.0067 | 3 | NR | 1 | FOL | N3 | 1 |
−0.504841
| 14.0067 | | 4 | C | 1 | FOL | C16 | 1 |
0.335
| 12.0110 | 4 | C | 1 | FOL | C16 | 1 |
0.798970
| 12.0110 | | 5 | NR | 1 | FOL | N6 | 1 |
−0.434
| 14.0067 | 5 | NR | 1 | FOL | N6 | 1 |
−0.821446
| 14.0067 | | 6 | C | 1 | FOL | C19 | 1 |
0.453
| 12.0110 | 6 | C | 1 | FOL | C19 | 1 |
0.946175
| 12.0110 | | 7 | NT | 1 | FOL | N7 | 2 |
0.082
| 14.0067 | 7 | NT | 1 | FOL | N7 | 2 |
−0.931989
| 14.0067 | | 8 | H | 1 | FOL | H72 | 2 |
0.027
| 1.0080 | 8 | H | 1 | FOL | H72 | 2 |
0.414024
| 1.0080 | | 9 | H | 1 | FOL | H71 | 2 |
0.027
| 1.0080 | 9 | H | 1 | FOL | H71 | 2 |
0.433222
| 1.0080 | | 10 | NR | 1 | FOL | N5 | 2 |
0.061
| 14.0067 | 10 | NR | 1 | FOL | N5 | 2 |
−0.786769
| 14.0067 | | 11 | H | 1 | FOL | H53 | 2 |
0.027
| 1.0080 | 11 | H | 1 | FOL | H53 | 2 |
0.414871
| 1.0080 | | 12 | C | 1 | FOL | C18 | 2 |
0.294
| 12.0110 | 12 | C | 1 | FOL | C18 | 2 |
0.698881
| 12.0110 | | 13 | O | 1 | FOL | O4 | 2 |
−0.676
| 15.9994 | 13 | O | 1 | FOL | O4 | 2 |
−0.485705
| 15.9994 | | 14 | C | 1 | FOL | C17 | 2 |
0.158
| 12.0110 | 14 | C | 1 | FOL | C17 | 2 |
−0.275218
| 12.0110 | | 15 | NR | 1 | FOL | N4 | 3 |
−0.619
| 14.0067 | 15 | NR | 1 | FOL | N4 | 3 |
−0.194434
| 14.0067 | | 16 | C | 1 | FOL | C14 | 3 |
0.127
| 12.0110 | 16 | C | 1 | FOL | C14 | 3 |
0.172175
| 12.0110 | | 17 | CH2 | 1 | FOL | C13 | 3 |
0.161
| 14.0270 | 17 | CH2 | 1 | FOL | C13 | 3 |
0.134163
| 14.0270 | | 18 | N | 1 | FOL | N2 | 3 |
0.127
| 14.0067 | 18 | N | 1 | FOL | N2 | 3 |
−0.476189
| 14.0067 | | 19 | H | 1 | FOL | H22 | 3 |
0.021
| 1.0080 | 19 | H | 1 | FOL | H22 | 3 |
0.222443
| 1.0080 | | 20 | C | 1 | FOL | C3 | 3 |
0.127
| 12.0110 | 20 | C | 1 | FOL | C3 | 3 |
0.404365
| 12.0110 | | 21 | CR1 | 1 | FOL | C4 | 3 |
0.015
| 12.0110 | 21 | CR1 | 1 | FOL | C4 | 3 |
−0.305799
| 12.0110 | | 22 | HC | 1 | FOL | H4 | 3 |
0.041
| 1.0080 | 22 | HC | 1 | FOL | H4 | 3 |
0.156776
| 1.0080 | | 23 | CR1 | 1 | FOL | C5 | 4 |
0.000
| 12.0110 | 23 | CR1 | 1 | FOL | C5 | 4 |
−0.091238
| 12.0110 | | 24 | HC | 1 | FOL | H51 | 4 |
0.000
| 1.0080 | 24 | HC | 1 | FOL | H51 | 4 |
0.118576
| 1.0080 | | 25 | CR1 | 1 | FOL | C2 | 4 |
0.000
| 12.0110 | 25 | CR1 | 1 | FOL | C2 | 4 |
−0.334445
| 12.0110 | | 26 | HC | 1 | FOL | H21 | 4 |
0.000
| 1.0080 | 26 | HC | 1 | FOL | H21 | 4 |
0.172869
| 1.0080 | | 27 | CR1 | 1 | FOL | C1 | 4 |
0.000
| 12.0110 | 27 | CR1 | 1 | FOL | C1 | 4 |
−0.022017
| 12.0110 | | 28 | HC | 1 | FOL | H11 | 4 |
0.000
| 1.0080 | 28 | HC | 1 | FOL | H11 | 4 |
0.106113
| 1.0080 | | 29 | C | 1 | FOL | C6 | 4 |
0.000
| 12.0110 | 29 | C | 1 | FOL | C6 | 4 |
−0.147662
| 12.0110 | | 30 | C | 1 | FOL | C7 | 5 |
0.429
| 12.0110 | 30 | C | 1 | FOL | C7 | 5 |
0.566722
| 12.0110 | | 31 | O | 1 | FOL | O1 | 5 |
−0.612
| 15.9994 | 31 | O | 1 | FOL | O1 | 5 |
−0.487695
| 15.9994 | | 32 | N | 1 | FOL | N1 | 5 |
0.176
| 14.0067 | 32 | N | 1 | FOL | N1 | 5 |
−0.654534
| 14.0067 | | 33 | H | 1 | FOL | H12 | 5 |
0.030
| 1.0080 | 33 | H | 1 | FOL | H12 | 5 |
0.322800
| 1.0080 | | 34 | CH1 | 1 | FOL | C8 | 5 |
0.229
| 13.0190 | 34 | CH1 | 1 | FOL | C8 | 5 |
0.290274
| 13.0190 | | 35 | C | 1 | FOL | C12 | 5 |
0.428
| 12.0110 | 35 | C | 1 | FOL | C12 | 5 |
0.640657
| 12.0110 | | 36 | O | 1 | FOL | O3 | 5 |
−0.612
| 15.9994 | 36 | O | 1 | FOL | O3 | 5 |
−0.499644
| 15.9994 | | 37 | OA | 1 | FOL | O6 | 5 |
−0.149
| 15.9994 | 37 | OA | 1 | FOL | O6 | 5 |
−0.637158
| 15.9994 | | 38 | H | 1 | FOL | H6 | 5 |
0.081
| 1.0080 | 38 | H | 1 | FOL | H6 | 5 |
0.456952
| 1.0080 | | 39 | CH2 | 1 | FOL | C9 | 6 |
0.198
| 14.0270 | 39 | CH2 | 1 | FOL | C9 | 6 |
0.004713
| 14.0270 | | 40 | CH2 | 1 | FOL | C10 | 6 |
0.198
| 14.0270 | 40 | CH2 | 1 | FOL | C10 | 6 |
−0.014129
| 14.0270 | | 41 | C | 1 | FOL | C11 | 6 |
0.384
| 12.0110 | 41 | C | 1 | FOL | C11 | 6 |
0.703747
| 12.0110 | | 42 | O | 1 | FOL | O2 | 6 |
−0.685
| 15.9994 | 42 | O | 1 | FOL | O2 | 6 |
−0.512801
| 15.9994 | | 43 | OA | 1 | FOL | O5 | 6 |
−0.167
| 15.9994 | 43 | OA | 1 | FOL | O5 | 6 |
−0.633904
| 15.9994 | | 44 | H | 1 | FOL | H52 | 6 |
0.072
| 1.0080 | 44 | H | 1 | FOL | H52 | 6 |
0.432867
| 1.0080 |
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