Dear community,
I was wondering if there's any possible way to divide the energy of TI
results into two parts, protein-water interaction energy and water-water
interaction energy, using cpptraj.
I was also wondering if the idecomp keyword could be used in pmemd and how
the RRES and LRES card work.
Thanks a lot,
Fanyu
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Received on Tue Feb 20 2024 - 20:00:02 PST
