sander.MPI is the parallel (multiprocessor) version of sander.
otherwise, no differences.
pmemd is generally faster and has better parallel scaling than sander.
however, it has only a subset of sander functionality. check the
manual for what can be done in pmemd.
2010/5/7 Catein Catherine <askamber23.hotmail.com>:
>
> Dear Sir/Madam,
>
>
>
> What is the differences between "sander", "sander.MPI" and "pmemd"?
>
>
>
> Should I expect the results from "sander" and "sander.MPI" are the same?
>
>
>
> Can I run umbrella sampling with "pmemd" for the each window?
>
>
>
> Best regards & thanks,
>
> Cat
>
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Received on Fri May 07 2010 - 04:00:03 PDT
