MMFF94 energy = -92233720368547760.00 kJ/mol

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

ChemAxon d51151248d

12-05-2016 12:23:29

Hi Tobias, 


I couldn't reproduce this issue. I attach a screenshot of what I got as the calculation result with the same settings as you sent. 


Can you please check your molecule and run the calculation again? Or can you send us some other example molecues for which the same occurred?


Thanks, 


Daniel