VMD-L Mailing List

From: Tessa Young (t.young5_at_student.unimelb.edu.au)
Date: Mon Nov 28 2011 - 01:20:31 CST

Dear fellow vmd users,

I have been using catdcd (version 4.0b) to create pdb trajectory files from
namd dcd trajectory files. I have run constant pressure simulations (using
periodic boundary conditions) with a varying periodic cell size. However
when I use catdcd, the periodic cell size is only written out for the first
frame and not for the following frames in the trajectory. Hence I have lost
the periodic boundary information in the pdb output.

Is it possible to write out the cell size at the beginning of each pdb
frame in the trajectory, using catdcd?

Many thanks,

Tessa
VMD user