[gmx-users] replica exchange data in cpt file

[francesco oteri]

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