Dear all,
Recently, I just test the ˇ°middleˇ± 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 ˇ°middleˇ± 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 ˇ°middleˇ± scheme of sander MPI version?
Best,
Thanks in advance!
Pengfei
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Received on Sun May 20 2018 - 21:30:03 PDT
