[gmx-users] simulating ligands attached to a surface...?
drigden at liverpool.ac.uk
Thu Apr 21 19:37:37 CEST 2005
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
Liverpool L69 7ZB, U.K.
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