CCL: QM/MM computational cost?
- From: "Nathan Scott" <scottjn^gmail.com>
- Subject: CCL: QM/MM computational cost?
- Date: Wed, 17 May 2006 09:41:30 -0400
Greetings CCLers. Can anyone point me to a reference discussing the
computational cost of QM/MM simulations and how it scales with size of the
components? I have some experience with quantum chemistry simulations, as
well as molecular dynamics simulations, but I'm new to QM/MM and am being asked
as part of a proposal I'm writing to discuss the computational cost of the
calculations I want to do. Right now the plan is to solvate a simple 6
atom quantum mechanical system with approximately 1000 TIP4P water molecules.
Thanks in advance for any help you can provide.
J. Nathan
Scott
Graduate Student
University of Pennsylvania
Biochemistry and
Molecular Biophysics Graduate Group
Work Phone: +1.215.898.8783