[gmx-users] PBC dodecahedron (corrected)
meetnahren at yahoo.com
Mon Mar 23 11:32:17 CET 2009
Dear Gromacs Users,
I am having some trouble in viewing my molecule in VMD as a protein in dodecahedron.
I did the following
1. trjconv -f promd.trr -o nojump.xtc -s promd.tpr -pbc nojump
2. trjconv -f nojump..xtc -s promd.tpr -o mdcenter.xtc -ur compact -pbc mol -center -boxcenter tric
have run my simulation for 12 ns (of a protein dimer ).. I see the box
remain dodecahedron till about 5 ns after that the sides of the
dodecahedron becomes unequal.
i tried -pbc atom/whole etc, but does not help.
Any advice on the issue will be truly helpful.
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