[gmx-users] HREX simulation

Mark Abraham mark.j.abraham at gmail.com
Thu Sep 24 22:49:44 CEST 2015


It can't be an accumulated matrix. It's not written to a checkpoint, and
nothing in GROMACS can read one.

At some point, someone needs to roll their sleeves up, write such data to
fields in TNG format, and stop dumping potentially useful data to a log
file that'll get truncated upon restart-with-append.


On Thu, Sep 24, 2015 at 10:42 PM Michael Shirts <mrshirts at gmail.com> wrote:

> > Now, to determine the acceptance rate for the whole 10ns run I should
> > average these numbers as shown below?
> No, the matrix at 10ns is the accumulated matrix.  You should use the
> last matrix.
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