AMBER Archive (2008)

Subject: AMBER: NMR average structure

From: Gigil Toton (
Date: Wed Aug 20 2008 - 12:42:08 CDT

Hi all,
if we suppose that the NMR input structure, which is defined in the biological conditions is the average conformation, is it logical to get some differences in the final structure of MD simulations which is performed in the same biologic conditions. as i have see in papers the authors compare the initial structure and the final one which they get from md simulations without doing any changes ( like mutations). could it be a true statement.

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