According to my feeling, I think TIP3P is better.
Jianzhong Liu
Chemistry & Biochemistry
University of Delaware
Newark, DE 19716
Tel: 302-831-3522(O)
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Vita Brevis, Ars Longa
----- Original Message -----
From: simon whitehead
To: amber.scripps.edu
Sent: Monday, March 13, 2006 7:07 AM
Subject: AMBER: Suitable water box
Dear Amber users,
I am attempting to run MD simulations (have a few basic questions about protein dynamics) on a rather protein complex (about 13000 atoms) which is L-shaped but am not sure about how to go about solvating it. I am concerned about the number of waters required but want to ensure that there is a sufficient buffer of solvent between the protein and the boundaries of the box. What is a suitable distance and does this have a bearing on what you set the electrostatic cutoff to? There are a number of solvent models and am not sure which is best, TIP3P, TIP4P or TIP5P for example? As the complex is l-shaped i am concerned that during the time frame of the simulation the complex may rotate allowing cross periodic-box interactions, is the rectangular or the octahedral box more appropriate?
Many thanks
JL
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Received on Sun Mar 19 2006 - 06:10:08 PST
