MD simulation basic theory 1

As a synthesis chemist, I don’t have good theory background of MD simulation. I am always confused by those theories related to PMF, Ewald Summation …

I am trying to learn. It’s bad to use MD software as a blackbox.

The following is a very good introduction for MD simulation basic theory. You may ignore section IV if you don’t use CHARMM.

http://www.ch.embnet.org/MD_tutorial/

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