Re: Langevin process in NAMD tutorial

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Oct 11 2010 - 12:21:04 CDT

On Mon, Oct 11, 2010 at 12:14 PM, yi jiang <jy.namd_at_gmail.com> wrote:
> Dear all,
>
> I am a new to NAMD and have a basic question about the Langevin process in
> NAMD tutorial.
>
> I noticed in example 3 (1-3-box), both PME and Langevin process are
> activated in the configuration file "ubq_wb_eq.conf". However, according to
> what I understand, it seems that people just need one of the two methods to
> do MD.
>
> Which one is actually used in the example? Or they are used to deal with
> different problems?

both. they PME and Langevin serve different purposes.

> I will be very appreciated if there is someone answer this basic question
> explicitly.

please understand, that this is not the right forum to discuss such
fundamental matters. get hold of a text book on molecular dynamics
and look it up. ...and then find somebody locally to discuss topics
related to MD. these kind of questions are so much better answered,
if you would spend some effort in figuring them out by yourself and
then discuss your findings with somebody more knowledgable in
a dialogue.

cheers,
    axel.

>
> Thank you for your attention.
>
> Yi Jiang
>
> --------------------------------
> Graduate student
> Department of Mathematical Sciences
> University of Wisconsin Milwaukee
> Milwaukee, WI 53211
>

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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