Subject: Computation of a vdW surface area

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Mon, 06 Nov 2000 08:44:44 +0100

Dear Colleagues;

         Attached to the end of this note is a MOPAC internal coordinates 
file for the molecule endosulfan.  If anyone can use this MOPAC strufture 
to calculate the van der Waals (not solvent accessible) surface area of 
endosulfan _as is_ (i.e. without minimisation or other modification), I'd 
appreciate hearing from you.  I will need to know the value of your 
calculated vdW surface area (A^2) and the identify of the software you used 
to compute it.

Thanks in advance to all responders,

S. Shapiro
[email-masked]

  endosulfan

   C     .0000000  0       .000000  0       .000000  0    0    0    0 
-.1183
   C    1.3640004  1       .000000  0       .000000  0    1    0    0 
-.1183
   C    1.5302830  1    107.681177  1       .000000  0    2    1    0 
.0015
   C    1.5590279  1    106.268367  1    -69.310489  1    3    2    1 
-.1340
   C    1.5893475  1     99.373109  1     34.896666  1    3    2    1 
-.0118
   C    1.5512879  1    103.771872  1     66.591781  1    4    3    2 
-.1340
   C    1.5229597  1    111.424881  1    -59.777500  1    4    3    2 
.0042
   C    1.5590308  1    103.771727  1       .000028  1    6    4    3 
.0015
   C    1.5229603  1    116.690939  1   -122.967962  1    6    4    3 
.0042
   O    1.4058961  1    110.156396  1   -171.583524  1    7    4    3 
-.5612
   S    1.6938299  1    120.130298  1    -95.480740  1   10    7    4 
1.5538
   O    1.6938262  1     96.573679  1     65.812685  1   11   10    7 
-.5612
  Cl    1.6596609  1    128.659068  1   -179.936635  1    1    2    3 
.0818
  Cl    1.6596606  1    123.659467  1   -179.942079  1    2    3    1 
.0818
  Cl    1.7182783  1    116.642821  1    160.320025  1    3    2    1 
-.0019
   H    1.1253651  1    109.025692  1   -178.067054  1    4    3    2 
.1400
   H    1.1253652  1    108.384673  1    115.794975  1    6    4    3 
.1400
  Cl    1.7182766  1    115.476151  1    162.375562  1    8    6    4 
-.0019
   H    1.1269771  1    109.439701  1    -56.473152  1    7    4    3 
.1217
   H    1.1249895  1    111.744821  1     64.497415  1    7    4    3 
.1108
   O    1.4389259  1    100.727099  1    -36.457835  1   11   10    7 
-.7972
   H    1.1269769  1    109.440370  1    175.387387  1    9    6    4 
.1217
   H    1.1249914  1    111.744421  1     54.416706  1    9    6    4 
.1108
  Cl    1.7442039  1    114.193008  1   -169.848191  1    5    3    2 
-.0208
  Cl    1.7457317  1    113.222061  1     64.629345  1    5    3    2 
-.0132