On 10/2/12 2:45 PM, Edward Deira wrote:
not that off-base, actually. one of my aims is to compare two different
proteins with the same ligand and try to figure out which system is
energetically more favourable without having to go through qm/mm. so i
suppose the proper way would be estimating t
not that off-base, actually. one of my aims is to compare two different
proteins with the same ligand and try to figure out which system is
energetically more favourable without having to go through qm/mm. so i
suppose the proper way would be estimating the "absolute" free energy of
the system.
ca
On 10/2/12 12:49 PM, Edward Deira wrote:
Dear all,
From the computational side of the question, can one compare the final
energy values at the end of a simulation ? Are those energy values are
meaningful ?
Can I, with proper chemical judgement, say that a lower (more negative)
value will cor
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