On Sun, May 21, 2017, Ramin Salimi wrote:
> I have a .mdcrd trajectory file that I converted to .nc format using cpptraj.
> When I load my trajectory file with .nc format, and choose Amber
> coordinate with periodic box as its type, it doesn't visualize the
> system in vmd giving the following message:
> Using plugin crdbox for coordinates from file
This is expected: for VMD, "Amber coordinates w/ periodic box" means the
old, ASCII format.
> And when I choose the NetCDF(Amber, MMTK) option, it shows the solution
> but doesn't show the box.
I don't have any input here: maybe others on the list can chime in, or
you can ask for help from the VMD people. If you image the trajectory in
cpptraj before saving the file, you can see the extent of the solvent easily,
even if the box outline itself is not visible.
> One more question is that if I change the dimensions from the end of
> the inpcrd file, and then continue with minimization, heating, and
> equilibration, are the new dimensions going to be scaled back to the
> original ones by the end of equilibration?
Depends on the value of ntp. If you run constant-pressure simulations,
the dimensions of the box are adjusted to be approrpriate for the pressure you
choose (1 atm by default). So, if you perturb the box dimensions, they
will tend to return to earlier values. If you request a constant volume
simulation, the box sizes won't change (but you then won't have the
appropriate numbers of water molecules for the new box size.)
....dac
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Received on Sun May 21 2017 - 16:30:02 PDT
