[gmx-users] output frequency to dgdl.xvg

Moore, Jonathan (J) JMoore2 at dow.com
Fri Mar 17 18:33:03 CET 2006

Thanks for the tip about Gromacs reading gzipped files.  I didn't know that.


Jonathan Moore, Ph.D.
Research and Engineering Sciences - New Products
Core R&D
The Dow Chemical Company
1702 Building, Office 4E
Midland, MI 48674  USA
Phone:  (989) 636-9765 
Fax: (989) 636-4019
E Mail: jmoore2 at dow.com

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Berk Hess
Sent: Friday, March 17, 2006 12:02 PM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] output frequency to dgdl.xvg

>From: "Moore, Jonathan (J)" <JMoore2 at dow.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: 'Discussion list for GROMACS users' <gmx-users at gromacs.org>
>Subject: [gmx-users] output frequency to dgdl.xvg
>Date: Fri, 17 Mar 2006 10:51:14 -0600
>Is there a way to control the frequency of output to dgdl.xvg?  Writing 
>a value every timestep is overkill and can waste significant disk space 
>if you're simulating many lambda points and many systems.

But I usally don't mind having all those values (I have several 
The files zip quite well though and all Gromacs programs (g_analyze) can read gzipped files.


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