[gmx-users] What is demux.pl script

[zuole]

Hello,



I've been reading all of the archived questions on the analysis of REMD in Gromacs, and I'm still a bit confused. It appears that the first step is to use the demux.pl script to demultiplex the REMD trajectories. However, I am unable to find this demux.pl file in the src/contrib/script/ folder. Can anyone please help me out on this? I would really want to know where to find the script or what the content is.



Thanks,



Jackie

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[Justin A. Lemkul]

Post by zuole
Hello,
I've been reading all of the archived questions on the analysis of REMD
in Gromacs, and I'm still a bit confused. It appears that the first step
is to use the demux.pl script to demultiplex the REMD trajectories.
However, I am unable to find this demux.pl file in
the src/contrib/script/ folder. Can anyone please help me out on this? I
would really want to know where to find the script or what the content is.

The demux.pl script is in the /bin subdirectory of your Gromacs installation
(like all the other executables). The input is a .log file from an REMD run;
the output is then fed to trjcat when demultiplexing the trajectories.

-Justin

Post by zuole
Thanks,
Jackie
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Hotmail: ???????????????? ?????
<https://signup.live.com/signup.aspx?id=60969>

--
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | [phone]
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================

[Justin A. Lemkul]

Dear Justin,
Thank you so much for your explaination. But I tried and still can not
find the demux.pl script. Probably it was the installation problem. If
you donot mind, would you please send the script to me? Your help is
sincerely appreciated.

That's not a good idea. If your installation did not work, then providing you
with a single script is not going to do you much good; likely other things are
broken, as well. Further, I don't know what version of Gromacs you're using,
and there may have been changes to the software.

If you suspect an installation problem, or some other underlying issue, please
be sure you're following the installation instructions carefully:

http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions

If your installation is not working, please start a new thread with a detailed
description of what you're doing (exact commands), hardware, compilers used, and
any relevant error messages.

-Justin

Thanks,
Jackie

Date: Fri, 5 Feb 2010 21:22:24 -0500
From: jalemkul at vt.edu
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] What is demux.pl script

Post by zuole
Hello,
I've been reading all of the archived questions on the analysis of

REMD

Post by zuole
in Gromacs, and I'm still a bit confused. It appears that the first

step

Post by zuole
is to use the demux.pl script to demultiplex the REMD trajectories.
However, I am unable to find this demux.pl file in
the src/contrib/script/ folder. Can anyone please help me out on

this? I

Post by zuole
would really want to know where to find the script or what the

content is.

The demux.pl script is in the /bin subdirectory of your Gromacs

installation

(like all the other executables). The input is a .log file from an

REMD run;

the output is then fed to trjcat ! ! when demultiplexing the

trajectories.

-Justin

Post by zuole
Thanks,
Jackie

------------------------------------------------------------------------

Post by zuole
Hotmail: ???????????????? ?????
<https://signup.live.com/signup.aspx?id=60969>

--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | [phone]
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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Hotmail?Microsoft ???????????????????? ?????
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--
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | [phone]
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================

[Mark Abraham]

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