[gmx-users] Re: Restarting Pull Code

alexander.rhee at utoronto.ca alexander.rhee at utoronto.ca
Thu Jul 31 02:06:01 CEST 2003


I'm using the afm approach in 3.1.5_pre1 to pull apart molecules, and it's
working quite nicely to the best of my knowledge.  You might have to dig through
the mailing lists to find the current state of the constrained pull code.



Message: 6
Date: Sun, 27 Jul 2003 22:37:05 -0700 (PDT)
From: Semen Esilevsky <yesint4 at yahoo.com>
Subject: Re: [gmx-users] Restarting Pull Code
To: gmx-users at gromacs.org
Reply-To: gmx-users at gromacs.org

Which kind of pull simulation do you use?
It's something strange with the pull code - it seems
that constrained pull do not work at all in 3.1.4...


--- alexander.rhee at utoronto.ca wrote:
> Hullo,
> I've recently been working with the pull code in
> 3.1.5_pre1 and have inevitably
> run into crashes.  It seems that when you restart
> the crashes using tpbconv the
> pull forces are reset to 0? so that when you merge
> the original run data and the
> new run data a sharp break will appear in the force
> curve where the pulling
> force just drops to 0.
> I was wondering if there was a way around this so
> that you can get a clean force
> curve without any breaks, or am I just missing
> something really obvious?
> Regards,
> -Alex
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