Hi,
On Mon, Apr 6, 2009 at 10:48 AM, Joe Krahn <krahn.niehs.nih.gov> wrote:
>
>
> Also, I started a File Format section on the Wiki, with a side-bar link. It
> is incomplete (i.e. what is TEMP0 in the restart file?) When it is more
> complete, maybe it can get added to the manual.
>
> Temp0 in the restart file is only written in replica exchange calculations.
It is simply the target replica temperature of that coordinate set. This is
read in when one restarts a replica exchange run and used to set up the
target replica temperatures when irest=1 (when irest=0 the target
temperatures in the input files are used).
-Dan
--
Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
(301) 975-8741
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Apr 08 2009 - 01:11:46 PDT
