[gmx-users] Re: REMD analysis

Mark Abraham mark.j.abraham at gmail.com
Thu May 23 10:21:28 CEST 2013


Each md.log has all the information about all replica exchanges, as you can
see. I suggested you look at your .log and .xvg files a week ago ;-)
There's no problem if a script post-processes all the identical information
from each .log file.

Mark


On Thu, May 23, 2013 at 9:01 AM, bharat gupta <bharat.85.monu at gmail.com>wrote:

> I checked the first 5 md.log files, and the data is exactly the same in all
> of them .... Does it mean there could be problem with demux.pl
>
>
> On Thu, May 23, 2013 at 3:53 PM, Mark Abraham <mark.j.abraham at gmail.com
> >wrote:
>
> > Look at those files. Use diff. They're all the same. Your plots are
> > probably all showing the first column of each. You want to look at each
> > column. (And even then the best it can show is that your simulation is
> not
> > clearly inadequate.)
> >
> > Mark
> >
> >
> > On Thu, May 23, 2013 at 8:48 AM, bharat gupta <bharat.85.monu at gmail.com
> > >wrote:
> >
> > > Dear Sir,
> > >
> > > Thank you for your reply. But I used the command demux.pl md$.log ,
> > where
> > > $= No. of replica. I get the same plot every time. Sorry to ask this ,
> > but
> > > where am I going wrong ??
> > > --
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