[gmx-users] theory of MD

anwar at cdfd.org.in anwar at cdfd.org.in
Wed Aug 23 13:54:34 CEST 2006

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.
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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