AMBER Archive (2008)

Subject: AMBER: calculating the enthalpy of evaporation

From: jessica stolee (JStolee_at_gwu.edu)
Date: Thu Jul 24 2008 - 14:24:40 CDT

Hello-

 

I would like to calculate the enthalpy of evaporation for a water molecule
from a box of water molecules and am not quite sure where to begin. Would I
take one molecule and let it extend to infinity and subtract the energy of
that from the energy of the box of water molecules? If anyone could give me
some useful hints I would appreciate it.

 

Thanks,

Jess

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