[gmx-users] solvation box type for nanotubes

raj vvindv.vvindv at gmail.com
Mon Oct 25 11:10:50 CEST 2010


Hello,

Can we use rhombic dodecahedron solvation box for the PMF calculation on the
small molecule diffusion into carbon nanotube. so that we can reduce 29%
calculation time. If so then what could be the box size?

Thank you.

Regards,
raj
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