hello,
I am interested in using either the tip3p or SPC/e water models in a glycine simulation I am trying to perform. However, I am slightly confused about the mixing rules between atom pairs for the water molecules. Amber uses an arithmetic average to generate the epsilon sigma pairs. OPLS, on the other hand, uses geometric averages. However, I see people simulating using amber with tip3p, and other instances using OPLS with tip3p.What is the appropriate mixing rule for these various water models when I am simulating the rest of my system using the amber force field?
Also, I've been having trouble subscribing to this email list. If this email got sent a couple times, I apologize.
conor
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B.S.E in Chemical Engineering, University of Michigan, 2012
PhD candidate in Chemical Engineering, Purdue University
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Received on Sat Oct 03 2015 - 21:30:03 PDT
