[gmx-users] simulating ligands attached to a surface...?

Daniel Rigden drigden at liverpool.ac.uk
Thu Apr 21 19:37:37 CEST 2005

Hi all

Can anyone tell me if it's straightforward, or even possible to simulate
ligands that are attached to a surface?  The ligands are permanently
attached but may 'skate' around the two-dimensional surface.  I was
imagining that the atoms through which the ligands are attached could be
constrained in z while being free to explore x and y.  All the other
atoms would explore x, y and z as normal.  Is that possible in Gromacs?

Thanks very much for any advice


Dr Daniel John Rigden                     Tel:(+44) 151 795 4467
School of Biological Sciences             FAX:(+44) 151 795 4406
Room 101, Biosciences Building
University of Liverpool
Crown St.,
Liverpool L69 7ZB, U.K.

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