Hi AMBER help,
I would like to be able to calculate the total energy of solvation
averaged over an MD trajectory, meaning the average total energy of the
entire system solvated in explicit water, minus the average energy of
the gas phase molecule.
I was thinking to obtain this by reading Etot out of the mden file for a
solvated MD run and then subtracting the energy of the gas-phase
molecule obtained by using the anal module of AMBER7. Would someone
please advise me on whether or not this approach seems reasonable?
Thanks a lot,
--Holly Freedman
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Feb 23 2005 - 04:53:00 PST
