On Thu, Nov 05, 2020, SATYAJIT KHATUA wrote:
>
>Is it possible to run the minimization using sander.MPI instead of the
>sander module? As in the tutorial, they only use sander for all the steps
>before going to the production run.
What happened when you tried this? It's possible that there is some bug
in sander.MPI that affects minimization, since the MPI code for
minimization is very different than that for MD. But without any
details, it is hard to be of much help.
....dac
[Note that the tutorials show one way to carry out certain tasks. Don't
be afraid to experiment! In particular, tutorials are usually designed
to be done quickly; they may not represent best practices for "real"
simulations.]
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Received on Thu Nov 05 2020 - 06:00:03 PST
