Hi,
After equilibration, systems are in stationary states.
To describe different system in terms of energy, which term in the mdout file should be used?
In amber advanced tutorial 21, I find that the binding enthalpy is calculated by ¦¤H = <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, ¦¤E = <E>product - <E>reactant, are the average energy values proper to use?
Looking forward to hear your help.
Best Wishes,
Yuan Min
minyuan.mail.ustc.edu.cn
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Received on Sun Mar 04 2018 - 06:30:03 PST
