I don't understand what it is you want.
The initial coordinates are written immediately to the trr file,
although the file system might buffer data, you so could have to wait
until some more frames have been written.
But the initial coordinates are the ones you used to generate the tpr file,
so I don't see why you would want those.
editconf -f topol.tpr would also give you those coordinates in gro or pdb
format.
Berk.
From: Brian Helfrich <[EMAIL PROTECTED]>
Reply-To: [EMAIL PROTECTED],Discussion list for GROMACS users
<[email protected]>
To: [email protected]
Subject: [gmx-users] Writing initial coordinates to trajectory files
Date: Fri, 30 Nov 2007 10:43:28 -0500
Hello,
Is there a setting, or some standard way to write out the initial
coordinates of a system to the trajectory file instead of it waiting
nstxout steps?
Thanks very much,
--Brian.
PS. I sent this a couple days ago originally - must have gotten lost.
Apologies if both make it through.
--
Brian Helfrich
www.nanorex.com
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