Thanks.
So, for complex cases is it better to not use iwrap option but use cpptraj
to reimage?
I mean, would that make cpptraj's job easier?
Ravi
On Tue, Sep 26, 2017 at 10:17 AM, David A Case <david.case.rutgers.edu>
wrote:
> 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 Wed Sep 27 2017 - 12:00:03 PDT
