[gmx-users] solvation box type for nanotubes

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


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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101025/b73d408a/attachment.html>

More information about the gromacs.org_gmx-users mailing list