The "middle" scheme was implemented in sander for MD and in sander.mpi for
PIMD for the NVT ensemble.
All the best
Jian
On Mon, May 21, 2018 at 12:03 PM, Pengfei Li <lipengfei_mail.126.com> wrote:
> Dear all,
>
>
>
> 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.
>
> If I switch the “middle” scheme to conventional scheme, both sander and
> sander.MPI can work well.
>
> So, I do not know why? Is there something wrong in part of the “middle”
> scheme of sander MPI version?
>
>
>
> Best,
>
> Thanks in advance!
>
>
>
> Pengfei
>
>
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Received on Mon May 21 2018 - 00:00:01 PDT
