Dear Ambers,
Thank you for kind supports everytime.
I have a question in running cpptraj.
Although both my prmtop file and restrt file (ASCII format) has box
information,
* In prmtop file
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
9.00000000E+01 1.40914087E+02 1.41640791E+02 1.83700518E+02
* In restrt file
135.2730000 135.9800000 176.3510000 90.0000000 90.0000000 90.0000000
I got 'Warning: Box center specified but no box information'
and 'center' command did not work.
Is this due to version of AmberTools (I'm using AmberTools 18)?
Or should I consider other problem with regard to files of mine?
For example, size of system (my system has 330,000 atoms in one
configuration.)
I'm most happy if you give me any advices, suggestions.
Best regards,
Kurisaki
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Received on Mon Nov 09 2020 - 23:00:02 PST
