Dcd file and VMD
Daniele Passerone
dpass... at gmail.com
Mon Nov 10 22:53:50 UTC 2008
Dear Cp2k developers,
I use FIST on Cp2k version 2.0.0, with a system in a monoclinic cell
that I specify
by giving the three vectors A,B and C.
Indeed, in the output I get
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.1199999E+03
The corresponding .dcd file contains in the array cell(6) only the
diagonal part of the cell (I read it with a Fortran program), so that
when it is read by vmd the periodic boundary conditions are wrong.
By the way, the
> molinfo 0 set alpha 120
command does not seem to have effect on my version of vmd (not
mentioning the fact that I should give this command for all frames).
It would be great to have the dcd file also with the cell lengths and
angle information...
Thank you in advance
Daniele Passerone
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