On Sun, Mar 04, 2018, minyuan.mail.ustc.edu.cn wrote:
>
> In amber advanced tutorial 21, I find that the binding enthalpy is
> calculated by ΔH = <H>complex + <H>pure water - <H>host - <H>guest,
> where each enthalpy H is the average values of the total potential
> energy for each system using awk command.
>
> Similarly, to calculate reaction energy change, ΔE = <E>product -
> <E>reactant, are the average energy values proper to use?
Generally, volume changes in solution are very small (water is nearly
incompressible). This means that delta-H is nearly the same as delta-E.
....dac
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Received on Mon Mar 05 2018 - 05:30:03 PST
