[gmx-users] Inclusion chemistry again
kuthumi777 at gmail.com
Thu Dec 15 19:26:20 CET 2005
Hi dear all,
I´m trying to do a inclusion dynamics of a organic molecule into a
beta-cyclodextrin cavity, but I don´t know how can I put the organic
molecule in the box(I get put the cyclodextrin and the solvent only) and
what command I must use to do the organic molecule move into the cavity.
What can I do to deslocate the organic molecule mass center.Where I must
input this command?
Thanks for you attention!
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