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MMFF94 energy = -92233720368547760.00 kJ/mol
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Tobias

Joined: 26 Jan 2005
Posts: 580

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Link to postPosted: Wed May 11, 2016 1:11 amPost subject: MMFF94 energy = -92233720368547760.00 kJ/mol Reply with quote

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

Daniel
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Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Thu May 12, 2016 1:23 pmPost subject: Reply with quote

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

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