[gmx-users] HREX simulation
mrshirts at gmail.com
Thu Sep 24 23:00:02 CEST 2015
Apologies: I missed the part where it was stated that the simulation
was restarted. Perhaps I shouldn't have tried to steal a few min to
answer mailing lis questions . . .
Averaging would give the correct answer.
On Thu, Sep 24, 2015 at 4:49 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 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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