Re: [gmx-users] interaction energy between the ligand and protein

[Mark Abraham]

Rui Li wrote:

Hello!

 Can I estimate the inhibit capability by interaction energy between the ligand
and protein?


Only about as well as you can estimate the results of a Formula One 
racing season from the marks the drivers got on their drivers license exams.



And how can I get the interaction energy in Gromacs?


Energy groups. See the manual.

Mark
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[gmx-users] interaction energy between the ligand and protein

[Rui Li]

Hello!

 Can I estimate the inhibit capability by interaction energy between the ligand
and protein? And how can I get the interaction energy in Gromacs?


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