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.
University of Pennsylvania
Molecular Biophysics Graduate Group
Work Phone: +1.215.898.8783