[gmx-users] theory of MD

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Wed Aug 23 11:01:15 CEST 2006

Look at these books:

Allen, Tildesley. Computer simulation of liquids
Frenkel, Smit. Understanding molecular simulation
Leach A.R. Molecular modelling. Principles and applications

Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil

anwar at cdfd.org.in wrote:
> Dear all,
> My question is on the theory of MD. I actually could not find any material 
> 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 
> same. 
> 2) Also I have seen that there is no appropriate material which describes 
> practically, i mean in detail from the Newtons laws of motion (taking few 
> partiles as example and simulate it theoretically) and how the velocities, 
> positions etc are claculated. I need the material for the same. 
>      Kindly give me the references for papers and tutorials.
> with best wishes
> Anwar
> ----------------------
> Mohd Anwaruddin
> Project Assistant
> C/o DR.H.A.Nagarajaram
> Lab of Computational Biology and Bioinformatics
> Center for DNA Fingerprinting and Diagnostics(CDFD)
> Nacharam
> Hyderabad-500 076
> Tel: +91-8413-235467,68,69,70 ext 2019
> anwar.m1 at gmail.com
> -----------------------
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