Hi,
On Wed, Feb 27, 2019 at 8:30 PM Stephan Eismann <seismann.stanford.edu> wrote:
> 1) I am unable to reproduce "success rate" by tracking "successes" (T or
> F) and #exchange based on the formula above. If somebody could explain me
> how this is done for one example, I would greatly appreciate it.
Have you taken into account that 1) the exchange direction varies each
time and 2) the exchange dimension cycles, i.e. the actual number of
tries may be smaller than you think.
> 2) Sometimes Rep# and Neibr# are identical. What does this mean and why do
> the potential energies differ?
This seems like it could be a bug in how the output is written. Are
you running this with pmemd.MPI? I suspect that a log output variable
is not being properly updated somewhere. We'll have to look into this.
-Dan
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Received on Mon Mar 04 2019 - 12:00:03 PST
