Dongsheng Zhang wrote:
Mark,
Thank you for your reply. EM works fine before position-restrained MD.
Do you have any other suggestion besides to reduce the number of water
inside the nanotube? Thanks!
You could edit vdwradii.dat in the gromacs/share/top directory to give
either the water atoms or nanotube atoms more bulk for genbox - see man
genbox for a few details.
Mark
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