[gmx-users] theory of MD

Esther Caballero-Manrique ecaballe at uoregon.edu
Wed Aug 23 08:32:55 CEST 2006

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 
>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.
I'd start with a book. How about Allen and Tildesley's /Computer 
Simulation of Liquids? /

>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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