[gmx-users] Trajectory Problem
zouj01 at mails.tsinghua.edu.cn
Thu May 19 12:00:44 CEST 2005
----- Original Message -----
From: <gmx-users-request at gromacs.org>
To: <gmx-users at gromacs.org>
Sent: Tuesday, May 17, 2005 19:33
Subject: gmx-users Digest, Vol 13, Issue 43
"T.A.Wassenaar" <T.A.Wassenaar at rug.nl> wrote:
> Hi Jian Zou,
> If you need velocities or forces, without the high
> precision and without the large .trr files, try to modify
> trjconv.c to write a .xtc trajectory containing either the
> positions or the velocities or the forces. This is a
> trivial addition if you know a bit of C.
> Hope it helps,
Thanks for your advice.
And because I do not care about information of the water and the ion much, I
prefer to use trjconv with -n index and -force option to generate a new trr
file for my protein and/or nucleic acids only.
If I name a molecule in my itp file with the same word for some atomtype or
residue name, e.g. "ADE", will this cause some conflict?
Thanks a lot in advance.
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