#25 in Mathematical physics books
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Reddit mentions of The Art of Molecular Dynamics Simulation
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Reddit mentions: 1
We found 1 Reddit mentions of The Art of Molecular Dynamics Simulation. Here are the top ones.
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It entirely depends on what you want to do. Everyone here so far is suggesting QM techniques, I use molecular dynamics for free energy simulations and algorithm development. If you are looking to use classical mechanics, i would suggest this and this.
Also a good understanding of Statistical Mechanics is a must, so check out this (google it). If you are looking for a free MD engine GROMACS and NAMD are free and would suggest on NAMD over GROMACS because the code seems to cut a lot of corners, but I use neither.
If this is more along the lines of what you are looking to do, feel free to pm me.