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This file lists the instances in which MMFF94's empirical rules have had to be
used to resolve parameter requests. Each such listing first gives the value of the 
interaction index (1.e., bond-type index = charge-type index, angle-type index, 
or torsion-type index). This value is then followed by the numbers of the atoms
involved in the interation.  Consult MMFF94_opti.log to determine the associated
atom types and the parameter value(s) assigned.  

Note: because of the way the host program OPTIMOL works, only the first instance 
of generation of a given emperical-rule parameter appears in the list below.  

The same listing lines also appear in the file MMFF94_opti.log.    

 Structure Name: CEWYIM30

 Empirical rule angle parameters:   7   8    3    9

 Structure Name: KEPKIZ

 Empirical rule angle parameters:   1   2    1    8
 Empirical rule angle parameters:   1   1    8    9

 Structure Name: OHMW1

 Empirical rule (pbci) charges:    0   4    5
 Empirical rule bond parameters:   0   4    5

 Structure Name: ERULE_01

 Empirical rule angle parameters:     0   2    1    5
 Empirical rule angle parameters:     0   1    2    9
 Empirical rule torsion parameters:   5   4    2    1    5

 Structure Name: ERULE_02
 
 Empirical rule angle parameters:     0   3    4    5
 Empirical rule torsion parameters:   5   1    5    4    3

 Structure Name: ERULE_03

 Empirical rule (pbci) charges:        0   1    2 
 Empirical rule torsion parameters:    0   6    1    2    3
 Empirical rule torsion parameters:    0   7    1    2    3
 Empirical rule bond parameters:       0   1    2
 Empirical rule angle parameters:      0   2    1    6
 Empirical rule angle parameters:      0   2    1    7
 Empirical rule angle parameters:      0   1    2    3

 Structure Name: ERULE_04

 Empirical rule angle parameters:     0   3    4    5
 Empirical rule torsion parameters:   5   2    3    4    5

 Structure Name: ERULE_05

 Empirical rule angle parameters:     3    2    1    3
 Empirical rule angle parameters:     0    2    1    4

 Structure Name: ERULE_06

 Empirical rule (pbci) charges:       0   3    4
 Empirical rule bond parameters:      0   3    4
 Empirical rule angle parameters:     0   1    4    3

 Structure Name: ERULE_07

 Empirical rule torsion parameters:   5   3    1    5    4

  Structure Name: ERULE_08

 Empirical rule angle parameters:     4   2    1    4
 Empirical rule torsion parameters:   4   3    2    1    4

Modified: Wed Nov 25 01:11:00 1998 GMT
Page accessed 19144 times since Sat Apr 17 21:16:59 1999 GMT