[gmx-users] replica exchange data in cpt file

[Mark Abraham]

Demux.pl pre-dates .cpt and -append. The only solution is to preserve your
.log files (e.g. with -noappend) and post-process. If you do that by
modifying demux.pl, please consider contributing your fix back.

Mark
On Apr 4, 2013 1:42 PM, "francesco oteri" <francesco.oteri at gmail.com> wrote:

> if your -append option is activated (the default is yes),
> maybe Demux.pl reads the exchanging from the .log taking into account the
> time in the
> log and so you don't need to do anything.
> But I don't know how Demux.pl works :(
>
> Francesco
>
> 2013/4/4 João Henriques <joao.henriques.32353 at gmail.com>
>
> > That's terrible! I was just about to restart 2 hefty REMD simulations...
> > Maybe I can move the original log files somewhere and combine them with
> the
> > restart ones afterwards by using a script. It's just an idea, because I
> > need to run Demux.pl on the final concatenated log file.
> >
> > Any other issues I should be aware of?
> >
> > Best regards,
> > João Henriques
> >
> >
> > On Thu, Apr 4, 2013 at 12:18 PM, francesco oteri
> > <francesco.oteri at gmail.com>wrote:
> >
> > > This is what I meant,
> > > in particular it is a problem when I want to analyze
> > > the data regarding the exchange probability.
> > >
> > > Francesco
> > >
> > > 2013/4/4 João Henriques <joao.henriques.32353 at gmail.com>
> > >
> > > > So let me see if I understood what Francesco said correctly.
> > Restarting a
> > > > REMD job after hitting the cluster wall-time limit resets the
> > information
> > > > stored in the log files? Can someone shed some light on this subject?
> > > >
> > > > Best regards,
> > > > João Henriques
> > > > --
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> > >
> > > --
> > > Cordiali saluti, Dr.Oteri Francesco
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> >
> >
> > --
> > João Henriques
> > --
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>
>
>
> --
> Cordiali saluti, Dr.Oteri Francesco
> --
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