[gmx-users] theory of MD
lindahl at cbr.su.se
Wed Aug 23 08:48:02 CEST 2006
Two reading suggestions:
1. Allen & Tildesley, Computer Simulation of Liquids, ISBN 0198556454
2. Frenkel & Smit, Understanding Molecular Simulations, ISBN 0122673514
On Aug 23, 2006, at 1:54 PM, anwar at cdfd.org.in wrote:
> Dear all,
> My question is on the theory of MD. I actually could not find any
> which describes in detail about the time integration algorithm.
> 1) I wanted to know why the time integration algorithm has to be used,
> I mean the practical benefits of it. I want the reading reference
> for the
> 2) Also I have seen that there is no appropriate material which
> practically, i mean in detail from the Newtons laws of motion
> (taking few
> partiles as example and simulate it theoretically) and how the
> positions etc are claculated. I need the material for the same.
> Kindly give me the references for papers and tutorials.
> with best wishes
> Mohd Anwaruddin
> Project Assistant
> C/o DR.H.A.Nagarajaram
> Lab of Computational Biology and Bioinformatics
> Center for DNA Fingerprinting and Diagnostics(CDFD)
> Hyderabad-500 076
> Tel: +91-8413-235467,68,69,70 ext 2019
> anwar.m1 at gmail.com
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