CCL: query about QMMM interaction energy
- From: Kshatresh Dutta Dubey <kshatresh[*]gmail.com>
- Subject: CCL: query about QMMM interaction energy
- Date: Mon, 26 Apr 2010 20:43:05 +0530
Dear All,
I am simulating a protein ligand
complex using hybrid QM/MM methods. I want to calculate QM- Interaction energy
between QM region and MM region. The output of program gives QMMM electrostatic
energy, QMMM bond energy,QMMM bend energy and QMMM torsion energy. Can i use
QM interaction energy = QMMM electrostatic+ QMMM bond +QMMM bend + QMMM
torsion
to calculate interaction between QM region and MM region or only
QMMM electrostatic energy? If no, then kindly suggest me to calculate such
interaction energy
Every help is heartily appreciated. Kindly give me some references related
with this methodology.
Thanks in advance.
Regards
Kshatresh Dutta Dubey
Biophysics Unit DDU Gorakhpur
University