AMBER Archive (2008)

Subject: AMBER: Ewald error estimate

From: Pavan G (pavanamber_at_gmail.com)
Date: Sun Jun 15 2008 - 09:22:48 CDT

Hello All,
During a simulation, at what cut-off "Ewald error estimate" should one begin
to worry. In the mail archive I saw it vary by orders of magnitude from
10^(-1) to 10(-4/5) for a range of simulations setups. What I observed in my
simulations was that the error estimate increases as the viscosity of the
solvent surrounding the protein increases. This is after all the simulation
parameters reach equilibrium (300K-1Atm-Volume-density). Any thoughts?
Thanks!
Pavan

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