Example: Water Molecules

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Example: Water Molecules

This example shows how to set up 125 water molecules, assuming that the Tip3p water topology and parameters have been previously read:

 
segment 
   name="WAT" 
   chain
      molecule TIP3 number=125 end
   end
 end

A box with edge length 15.55 Å consisting of 125 equilibrated water molecules is supplied in one of the test case input files (file “tipstest1.inp" in the “test" directory).

Xplor-NIH 2025-11-07