MMFF94.changed-or-new

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CCL MMFF94.changed-or-new_results

MMFF94

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This file summarizes differences from the initial 
    release of the MMFF94 Validation Suite

Changed energies (and geometries)
---------------------------------

Molecule  New energy   Old energy
----------------------------------
CEWYIM30    66.77530     54.79923
DAKCEX       6.83065     17.35025
FAPLUD    -389.23990   -404.09032
GIGCEE      42.32187     40.83252
KEPKIZ      61.81628     57.81972
SAKGUG      26.03383     25.11418
TAPJUP      19.89126     17.27335
VEWZOM      -9.37968    -10.38716


  New molecules
  -------------

Molecule     Energy 
--------------------
ERULE_01   -21.51511  
ERULE_02    29.79957  
ERULE_03    -2.93518  
ERULE_04    -2.31007  
ERULE_05     4.88443  
ERULE_06     1.58172  
ERULE_07     3.16775  
ERULE_08    34.41382  


All results shown are OPTIMOL energies in kcal/mol obtained on a SGI 
R10000 workstation.

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