Dear all,
I am trying to extract pdb file from the .mdcrd files using following cpptraj script.
trajin 1ns.mdcrd 1 last 100
autoimage
strip :WAT,Cl-,Na+
trajout frame pdb multi
As I have total of 500 frames in 1ns.mdcrd, I got 5 pdb files, namely frame.1, frame.2....frame.5
Till this point everything is ok.
I want box dimension to be in the first line of each pdb.
For example, in frame.1, I could see it in the first line.
$ head -1 frame.1
CRYST1 111.928 77.095 77.258 90.00 90.00 90.00 P 1 1
However, this is not the case with frame.2, frame.3, frame.4, frame.5
$ head -1 frame.2
ATOM 1 N ALA 1 41.521 42.596 53.469 1.00 0.00
Is there any way to print box dimension in first line of each desired frame in pdb format ?
Or am I missing anything here ?
Thanking you in advance
-- Joshi
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Received on Mon Apr 11 2016 - 04:30:03 PDT
