Re: Alchemical FEP tutorial files

From: Chris Harrison (charris5_at_gmail.com)
Date: Thu Oct 07 2010 - 07:23:24 CDT

Dear Christian,

The Alchemical FEP tutorial is considered an advanced level tutorial and as
such users compose their own namd config files using the files in the
vanilla directory as guides/examples.

Best,
Chris

On Thu, Oct 7, 2010 at 6:55 AM, Christian Jorgensen <
christian.jorgensen_at_merton.ox.ac.uk> wrote:

> Hi all,
> I am trying to systematically follow the latest version Alchemical FEP
> tutorial on http://www.ks.uiuc.edu/~char/tutorials/FEP/tutorial-FEP.pdfcurrently in section 1.2 Ethane-to-ethane "zero-sum" transformation: Running
> the free energy calculation.
>
> It reads "The traditional MD section of the NAMD configuration file could
> be written for an MD run a constant temperature of 300 K and pressure of 1
> bar, using the particle-mesh Ewald (PMD) electrostatics. Set the rigidBonds
> option to all and choose a time step of 2fs ..... or use the provided
> restart files from an equilibration run"
>
> Question 1: Does this mean I should build my own configuration file or do I
> use the ones located in the vanilla directory?
>
> ./FEP-files/vanilla/alchemy.conf
> ./FEP-files/vanilla/equilibrate.conf
> ./FEP-files/vanilla/minimize.conf
>
> Question 2: Why does the Vanilla directory exist independently of the
> respective directories of the individual sections of the tutorial, I.e. why
> are these files not placed in the ./FEP-files/01.ethane-ethane/ directory?
>
>
> Later on it reads: "Run the forward and backward simulations using, e.g.,
> the commands
> namd2 forward-noshift.namd > forward-noshift.log
> namd2 backward-noshift.namd > backward-noshift.log"
>
> Question 3: Where are the files forward-noshift.namd and
> backward-noshift.namd? Am I supposed to write these mylself?
>
> Thank you very much in advance,
>
> Christian Jorgensen,
> Merton College, Oxford / PTCL
>
>
>

-- 
Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
char_at_ks.uiuc.edu                            Voice: 217-244-1733
http://www.ks.uiuc.edu/~char               Fax: 217-244-6078

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