Subject: BOSS Z-matrix

From: [email-masked]
Date: Wed, 21 Feb 2001 15:29:12 GMT

Hello,

I would like to minimise a pair of butane / ethylamine molecules using the OPLS 
force field using the BOSS z-matrix attached below. However using the z-matrix 
form below, the program does not seem to account for the nonbonded distances 
between the separate molecules. On the other hand, if I remove the TERZ sentence 
separating the molecules, the program then regards the two molecules to be 
bonded together.

I would appreciate any help in correcting the z-matrix.

Thank you in advance.

Regards,
Aileen

     BOSS Z-Matrix
   1 X     -1    0    0   0.000000    0    0.00000    0    0.00000      0
   2 X     -1    0    1   1.000000    0    0.00000    0    0.00000      0
   3 C2   136  136    2   1.000000    1   90.00000    0    0.00000      0
   4 C3   136  136    3   1.532001    2   62.51995    1 -115.96822      0
   5 C4   135  135    3   1.529407    2   90.00000    4  115.96822      0
   6 HC   140  140    3   1.104539    4  109.40421    5  121.77148      0
   7 HC   140  140    3   1.104128    4  109.33929    6  116.50861      0
   8 C1   135  135    4   1.528855    3  112.89172    5  179.93024      0
   9 HC   140  140    4   1.104828    3  109.28656    8  121.90598      0
  10 HC   140  140    4   1.104710    3  109.25882    8 -121.86766      0
  11 HC   140  140    8   1.102362    4  110.91327    3   60.26271      0
  12 HC   140  140    8   1.102340    4  111.30114   11  119.92243      0
  13 HC   140  140    8   1.101220    4  110.93799   11 -120.13919      0
  14 HC   140  140    5   1.102524    3  110.87946    4   59.94911      0
  15 HC   140  140    5   1.101120    3  111.35493   14  120.05918      0
  16 HC   140  140    5   1.101545    3  110.90141   14 -119.83681      0
TERZ
  17 CT   906  906    7   3.191532    3  128.56883    4 -112.80909      0
  18 HC   140  140    7   2.696665    3   99.76369   17  -34.89651      0
  19 HC   140  140    7   4.263866    3  105.54533   17  -21.36044      0
  20 HC   140  140    7   3.898963    3  122.41349   17  -41.25748      0
  21 CT   135  135   17   1.524068    7   83.48002    3  -65.16467      0
  22 NT   900  900   17   1.457853    7   80.33909   21  111.18851      0
  23 HC   911  911   17   1.106196    7   54.34464   21 -119.69638      0
  24 HC   911  911   17   1.103723    7  160.51586   21 -128.75974      0
  25 H2   909  909   22   1.003409   17  110.47635    7  -14.74441      0
  26 H2   909  909   22   1.002610   17  111.78115   25  118.38537      0
                    Geometry Variations follow    (2I4,F12.6)
                    Variable Bonds follow         (I4)
0004-0026
                    Additional Bonds follow       (2I4)
  21  18
  21  19
  21  20
                    Harmonic Constraints follow   (2I4,4F10.4)
                    Variable Bond Angles follow   (I4)
0005-0026
                    Additional Bond Angles follow (3I4)
AUTO
                    Variable Dihedrals follow     (3I4,F12.6)
0006-0026
                    Additional Dihedrals follow   (6I4)
AUTO
                    Domain Definitions follow     (4I4)
                    Conformational Search (2I4,2F12.6)
                    Final blank line