On Fri, 2013-11-22 at 19:37 +0530, sunita.tifrh.res.in wrote:
> Hi amber-users,
>
> Recently, installed AMBER12 where am performed REMD calculation. Earlier I
> worked with AMBER10. The forcefield is AMBER03. The mdout file created for
> the same mdin file look very different in AMBER10 and AMBER12. Just like
> in AMBER10 there is section in the mdout file which show REMD EXCHANGE
> CALCULATION. Which exactly was showing replica temperature and their
> potential energy and whether 'Success' is true (T) or false (F). There in
> no such section in the AMBER12 mdout file.
>
> How do I know between which two replica temperatures exchange is taking
> place?
This information is all in the remlog file. I removed it from the mdout
files because it was redundant, and if the exchange frequency is high
(which yields better convergence), then the mdout file gets very large
but does not contain particularly useful information, in my opinion.
If for whatever reason you want this output printed to the mdout like in
Amber 10, you can recompile Amber 12 like this:
./configure -mpi <compiler>
make -e AMBERBUILDFLAGS="-DVERBOSE_REMD" install
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Nov 22 2013 - 07:00:02 PST
