On Fri, Dec 14, 2007, David Mobley wrote:
>
> I've used AMBER 9 quite a bit, but am just trying to run my first
> replica exchange simulations. I appear to have MPI working properly
> and the simulations are running just fine. This is on a xeon cluster.
>
> However, all of my output files for individual replicas (with the
> exception of the trajectories) are apparently being overwritten every
> exchange attempt. I briefly see contents in them in between exchange
> attempts, for example:
>
> Energy files appear to only have one block of energies ever. However,
> my rem.log file fills up just fine, as do my trajectory files.
This is what you should expect. See the first paragraph in Section 6.9.2, p.
164 of the Users' Manual: the usual roles of mdout and mdinfo are switched,
as explained there.
Others with more Amber 9 remd experience can of course chime in here.
...dac
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Received on Sun Dec 16 2007 - 06:07:33 PST
