[gmx-users] pbc problem
Atila Petrosian
atila.petrosian at gmail.com
Wed Jan 29 11:09:08 CET 2014
Dear Gromacs users
I did simulation of a system containing protein and cnt using gromacs 4.5.6.
When I see trajectory by VMD, in some frames, protein atoms exit one side
of box
and enter opposite side of box (pbc problem). I know I should use -pbc
option of
trjconv tool. But I do not know exactly which of none, mol, res, atom,
nojump,
cluster or whole is appropriate for me. The below link shows one frame of
trajectory:
https://www.dropbox.com/s/vur8fh1apvp79lm/pbc%20problem.bmp
Any help will highly appreciated
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