[gmx-users] Restarting Pull Code

[Frauke Meyer]

Hi Alex,

>
> 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?

No, you are right, the pull code does not allow to restart crashed jobs. I
have introduced the possibility to start with a force != 0 into 3.1.4 (an
additional parameter 'force' in pull.ppa). If you are interested in that
code, let me know, and I will send it to you.

Cheers,
Frauke

>
> Regards,
>
> -Alex
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--
Frauke Meyer
Drug Discovery and Design Center
Shanghai Institute of Materia Medica
555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park
Shanghai 201203
Tel: +86 21 50806600*1201, Fax: +86 21 50806600*1205
http://www.dddc.ac.cn, e-mail:frauke.meyer at mpi-bpc.mpg.de