[gmx-users] REMD and mpi

Mark Abraham mark.abraham at anu.edu.au
Wed Dec 28 05:57:28 CET 2005

> Fatal error:
> The reference pressure decreases with increasing temperature
> If I do the same test with the first 2 replicas only (300 and 305K), I do
> not
> get this error message and things seem to run fine.

This suggests you have used a reference pressure that isn't constant with
respect to T.

> 3) Is there any script to get statistics of swaps? In order to compute the
> temperature series visited by a replica, for example..

This information is available from the .log output, albeit in a form that
doesn't make it easy to get the T series visited by a replica. It would
not be hard to write a perl script to plot the T trajectory of a structure
over time. The "x" between replica numbers indicates where an exchange


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