[gmx-users] BASIC FOUNDATION/CONCEPTS used in GROMACS

[Mirco Wahab]

On 08.10.2014 14:27, Smith, Micholas D. wrote:
> In addition to Justin's suggestions, I would highly recommend looking at Rapport's book: D. C. Rapaport (1996) The Art of Molecular Dynamics Simulation. ISBN 0-521-44561-2. It is a standard go-to for the foundations of MD simulations.

As already mentioned by Justin, the thoroughly researched
and comprehensive Frenkel-Smit book would be on the top of
the list: http://molsim.chem.uva.nl/frenkel_smit/ .

But - because the OP comes from biology, I'd like to
recommend Tamar Schlick's Book which is very accessible
in this regard - it comes out of her teaching experiences:
http://www.biomath.nyu.edu/index/book/book.html

Regards

M.