On Tue, Sep 26, 2017, Ravi Abrol wrote:
>
> I want to save the .nc files during MD in such a way that I don't need to
> use cpptraj later to reimage/center etc.
> The .rst files are written during MD and they don't need to be reimaged in
> my experience, so can't the .nc
> be written that way during MD?
Be wary of the second statement: the iwrap=1 option in sander/pmemd is fine
for very simple systems, but has nowhere near the flexibility that cpptraj has
for complex examples. (I've long been in favor of removing the iwrap option
from the MD codes, but there seem to be just enough cases where it is useful to
prevent this notion from gaining traction.)
I think the answer to your basic question is that developers haven't felt the
need to have this option for their own work, and haven't seen pressure from
users to implement it.
....dac
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Received on Tue Sep 26 2017 - 10:30:02 PDT
