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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 2025-03-21