On Mon, May 21, 2018, Jian Liu wrote:
> The "middle" scheme was implemented in sander for MD and in sander.mpi for
> PIMD for the NVT ensemble.
Sounds like we need to prepare an update to trap attempts to use the
middle scheme in sander.MPI if PIMD is not activated, exiting with a
useful error message. (Or: allow the middle scheme to be used for
parallel MD--it that a simple task?)
Jian: if your group can suggest changes, I can arrange to get those
added to the bugfix list.
...thx...dac
> On Mon, May 21, 2018 at 12:03 PM, Pengfei Li <lipengfei_mail.126.com> wrote:
>
> > Recently, I just test the “middle” scheme, which can be obtained in
> > AmberTools 18.
> > But I find that when the sander engine is used, heating simulation can
> > continue to end.
> > However, when the sander.MPI engine is used, heating simulation will stop
> > at initial step of simulation and give no messages about errors.
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Received on Mon May 21 2018 - 06:30:05 PDT
