[gmx-users] inclusion complexes of cyclodextrin and drugs

Andreas Steffen andreasstud at gmx.de
Mon Mar 27 16:52:57 CEST 2006

I want to simulate inclusion complexes of beta-cyclodextrins and various
ligands with gromacs.
Anyone has experiences with such systems and gromacs?
I would appreciate any hint on an adequate gromacs md-protocol.
Thanks in advance, Andreas.

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