The difference between two mdcrd file is as follows
the mdcrd file that runs in ptraj is
*m22gtrinuclotide_ms*
16.941 14.384 12.827 18.423 14.197 13.174 19.059 15.613 13.110
18.329 16.217 12.060 17.028 15.695 11.982 16.021 16.746 12.342
16.172 17.394 13.615 14.933 18.319 14.138 15.225 18.562 15.581
13.628 17.730 13.813 15.312 19.658 13.349 16.293 20.624 13.818
17.526 20.791 12.923 17.894 22.242 13.214 16.732 22.934 13.724
15.638 22.030 13.814 14.663 22.370 14.948 15.290 22.140 16.153
14.435 22.249 17.528 15.041 21.195 18.384 12.967 22.279 17.298
14.828 23.654 18.118 16.131 24.137 18.049 16.366 24.903 16.730
17.203 26.127 17.171 17.601 25.937 18.510 16.441 25.270 18.987
16.686 24.719 20.461 17.493 25.603 21.154 16.910 26.617 22.261
the mdcrd file that dosent run in ptraj is
40.503 43.599 83.584 41.273 42.427 83.174 40.850 42.018 82.272
42.245
42.794 82.890 41.339 41.274 84.192 41.875 41.570 85.078 40.027
40.806
84.606 39.882 39.367 84.514 39.649 38.906 85.451 38.981 38.991
83.375
38.577 39.769 82.381 38.760 40.823 82.339 37.901 39.200 81.498
37.904
37.919 81.823 37.357 36.748 81.182 36.658 36.768 80.215 37.580
35.564
81.904 37.092 34.743 81.575 38.257 35.480 83.046 38.391 34.265
83.590
37.903 33.524 83.106 38.914 34.092 84.436 38.805 36.511 83.688
38.587
37.723 83.015 42.005 40.050 83.538 41.823 39.972 82.479 41.299
38.865
84.178 41.289 37.955 83.603 41.857 38.522 85.492 42.775 38.248
85.424
it dosent show any header to the mdcrd file that dosent run in ptraj.
can we edit the mdcrd file.
---------- Forwarded message ----------
From: case <case.biomaps.rutgers.edu>
Date: Wed, Dec 28, 2011 at 7:59 PM
Subject: Re: [AMBER] Fwd: Fwd: Fwd: WARNING in ptraj(): No input
trajectories specified (trajin), aborting...
To: AMBER Mailing List <amber.ambermd.org>
On Wed, Dec 28, 2011, rosy stone wrote:
> as per your suggestion i have tried the command
> "*head fimd.mdcrd*"
> and the output is as follows.
>
> 40.503 43.599 83.584 41.273 42.427 83.174 40.850 42.018 82.272
> 42.245
...
This looks fine. It's not clear why ptraj won't open this file. Make sure
that ptraj passes the tests, and that it works on other files you have. Try
to find out what is different about the files that work and the files that
don't.
You might try cpptraj instead (same syntax) just to see what happens.
...good luck....dac
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Received on Wed Dec 28 2011 - 22:30:02 PST
