[gmx-users] Average exchange probability when extending REMD

[Mark Abraham]

Hi,

Yes, if you need that, this is the thing to do. The only place mdrun
records any of that is the .log file, and of course that is not re-read in
the next stage.You also want to avoid/manage mdrun's appending feature,
because IIRC that throws away all that end-of-log-file output when the next
run starts.

Mark

On Wed, Jun 15, 2016 at 3:47 PM OuyangYanhua <15901283893 at 163.com> wrote:

> Sorry, I am a little confused, what you mean is that the gromacs cannot
> automatically combine the data of the both  in the replica exchange
> statistics section. Maybe myself need write some program to combine the
> first part data and the extended data to get the average probability  of
> whole REMD?
> > 在 2016年6月15日，下午9:34，Mark Abraham <mark.j.abraham at gmail.com> 写道：
> >
> > Hi,
> >
> > That's never been implemented, unfortunately.
> >
> > Mark
> >
> > On Wed, Jun 15, 2016 at 3:25 PM OuyangYanhua <15901283893 at 163.com>
> wrote:
> >
> >> Hi,
> >> I extended the REMD of a protein in a explicit water and append the data
> >> to the old ones and it appended. However, at the end of the .log files,
> the
> >> replica exchange statistics section only contains the data of  extended
> >> time, it  did not combine  the former statistics and the extended
> >> statistics. why? and how to combine the both statistics.
> >>
> >> Best regards,
> >> Ouyang
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