David van der Spoel wrote:
David Mobley wrote:
It would be nice to have this sort of information (i.e. that demux.pl
exists, and what it does) in the documentation or on the REMD page of
the wiki.
I've tried to write a bit about it:
http://wiki.gromacs.org/index.php/REMD#Post-processing
Than
From: "David Mobley" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: "Discussion list for GROMACS users"
Subject: Re: [gmx-users] replica exchange output information
Date: Mon, 7 Jan 2008 10:40:44 -0800
David,
> The order is that
David Mobley wrote:
I have further replica exchange questions...
The order is that from low temperature to high temperature (as you could
check from the edr files) and when swaps happen the coordinates and
boxes are exchanged between CPUs.
OK. In other words the replicas are always ordered by
David Mobley wrote:
David,
The order is that from low temperature to high temperature (as you could
check from the edr files) and when swaps happen the coordinates and
boxes are exchanged between CPUs.
OK. In other words the replicas are always ordered by temperature.
As a follow-up questio
I have further replica exchange questions...
> >> The order is that from low temperature to high temperature (as you could
> >> check from the edr files) and when swaps happen the coordinates and
> >> boxes are exchanged between CPUs.
> >
> > OK. In other words the replicas are always ordered by t
David Mobley wrote:
David,
The order is that from low temperature to high temperature (as you could
check from the edr files) and when swaps happen the coordinates and
boxes are exchanged between CPUs.
OK. In other words the replicas are always ordered by temperature.
Yes.
As a follow-up
David,
> The order is that from low temperature to high temperature (as you could
> check from the edr files) and when swaps happen the coordinates and
> boxes are exchanged between CPUs.
OK. In other words the replicas are always ordered by temperature.
> >
> > As a follow-up question, is there
David Mobley wrote:
All,
Probably this should be obvious, but I've looked over the manual and
the wiki and the information is eluding me: When running replica
exchange in gromacs, are the output files written by replica number,
or by temperature number? That is, does ener0.edr, traj0.trr, etc.,
All,
Probably this should be obvious, but I've looked over the manual and
the wiki and the information is eluding me: When running replica
exchange in gromacs, are the output files written by replica number,
or by temperature number? That is, does ener0.edr, traj0.trr, etc.,
contain information fo
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