User 677b9c22ff
11-05-2016 00:11:44
Hi,
when I calculate the MMFF94 energy in the Geometrical Descriptor Options (MView 16.4.11) I get in a number of cases an (absurdly) low MMFF94 energy of ‐92233720368547760.00 kJ/mol. It seems like a constant, because it happens for a variety of molecules. Is that intended or is there a reference calculation missing, hense the "randomly" low value.
Example molecule
Mrv1641105101616243D 22.28000
34 33 0 0 0 0 999 V2000
1.4507 2.0257 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 -1.4488 6.4423 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.2099 -1.5749 -1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 1.5020 -0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8985 2.6244 -0.7669 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4208 0.4494 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 0.1630 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 -2.0703 5.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9780 -1.0395 4.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2595 -1.6678 3.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0085 -0.6338 1.9127 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2240 -1.2111 0.7264 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6249 -0.1274 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -2.0449 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -3.0384 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 2.7609 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 1.2067 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 2.5005 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 -2.1379 7.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 -0.7114 6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 -2.2082 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 1.0259 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 3.1162 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 2.2528 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 -2.4992 5.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -2.8892 4.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -0.6117 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.2133 4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -2.0896 3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -2.4962 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 0.2067 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 -0.2251 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -1.8613 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 -0.0276 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6 13 1 0 0 0 0
14 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
M END
> <_MOLCOUNT>
1
$$$$
Tobias