I figured out the issue, but thank you for the help!
Turns out I was using pt.Trajectory to load the files but should have been
using pt.iterload. I'm not certain why this changes the output, but the
pt.volume function definitely only works with iterload and gives an array
of -1 values if I use Trajectory.
Thanks!
-Shayna
On Fri, Aug 16, 2019 at 6:30 PM Hai Nguyen <nhai.qn.gmail.com> wrote:
> Hi,
>
> Can you please post exact commands for cpptraj and pytraj you’ve tried?
>
> Hai
>
> On Fri, Aug 16, 2019 at 5:56 PM Shayna Hilburg <shayna.hilburg.gmail.com>
> wrote:
>
> > Hi all,
> >
> > I am looking to find the volume of an NPT simulation done in a truncated
> > octahedron simulation box.
> > In CPPTRAJ, the volume command works. However, in pytraj, I just get an
> > array of -1 values regardless of mask. Is there a way to calculate the
> > simulation cell volume in pytraj?
> > I'd like to use this to better understand and compare my number density
> > data.
> >
> > Thank you!
> > Best,
> > Shayna Hilburg
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Received on Sun Aug 18 2019 - 18:30:02 PDT
