[gmx-users] Essential Dynamics

Mark Abraham mark.abraham at anu.edu.au
Tue Aug 17 12:49:38 CEST 2010

----- Original Message -----
From: pawan raghav <pwnrghv at gmail.com>
Date: Tuesday, August 17, 2010 20:14
Subject: [gmx-users] Essential Dynamics
To: gmx-users at gromacs.org

> Dear Tsjerk, >   > It will be helpful to me if you would like to solve my problem I have already read your tutorial and so many papers but I am really confused and thats why mail to you. So please answer me which will help me lot to understand right concept.

Tsjerk has already suggested gently that he's not going to teach you in this forum. People here do not have the time and resources for extensive one-on-one assistance - they're all volunteers sharing their wisdom that was earned with hard work. His tutorial material is a good bridge from abstract PCA to the kinds of PCA used in analysis molecular simulations. However if you do not understand what the covariance matrix contains or what its dimensions should be, then you will struggle to use the tools effectively.

Please follow his advice and search for suitable teaching material. There's no substitute for sound background knowledge in generating results in which you and others can have confidence. Perhaps http://en.wikipedia.org/wiki/Principal_component_analysis is a good start, or even a beginner-level linear algebra or multivariate statistics text suitable for a first-year university student. A university library should have several such.

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