On Tue, Nov 17, 2020 at 5:51 AM sandipan c <
sandi.c...@gmail.com> wrote:
>
> Thank you, Christoph.
>
> I used the command
> $dos2unix spce.data
> and the error regarding "unrecognized line in data file" is gone.
FYI, we fixed that issue in the latest master and stable versions.
>
> Now, I am getting the following message in the inverse.log file:
> Unable to associate mass 18.01540 with element assuming pseudo atom, assigning name Bead1
This is usually just a warning.
>
> Could you please suggest why I am getting this?
Can you run the last command by hand
$ cd /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/software/VOTCA/my_examples_custom_folder/spce/step_001
$ csg_stat --nt 4 --options
/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/software/VOTCA/my_examples_custom_folder/spce/settings.xml
--top spce.data --trj traj.dump --begin 0 --first-frame 0
and see what the error is?
Christoph
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