From NWChem
Viewed 3225 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 28
Posts 31
|
|
| 8:03:22 PM PDT - Thu, Aug 11th 2011 |
|
| I used QM\MM method to optimize the protein-ligand complex. protein was in the MM region and ligand is in the QM region. After optimization, I want to how to calculate the interaction energy between ligand and protein. (include the electrostatic and van der Waals interaction energies) Is anyone can help me?
|
|
|
|
|
|
|
| 2:56:37 PM PDT - Wed, Aug 17th 2011 |
|
Given the standard output
------------------------------------------------------------------------
QM/MM Energy
------------------------------------------------------------------------
quantum energy -537.200184022 (-.141042E+07 kjoule/mol)
quantum energy adjusted -537.200184022 (-.141042E+07 kjoule/mol)
quantum energy internal -537.135248946 (-.141025E+07 kjoule/mol)
Bq-nuclear energy 3.733295197 (0.980177E+04 kjoule/mol)
Bq-electron energy -3.798230274 (-.997225E+04 kjoule/mol)
classical energy -16.117550021 (-.423166E+05 kjoule/mol)
total qmmm energy -553.317734044 (-.145274E+07 kjoule/mol)
------------------------------------------------------------------------
the electrostatic interaction energy can be calculated as sum of "Bq-nuclear energy" and "Bq-electron energy", or as a difference between
"quantum energy" and "quantum energy internal". Vdw interaction energy and others ( e.g. bonded, etc) are unfortunately buried in the "classical energy" term. Please note that a single interaction energy number would likely be meaningless.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
