[gmx-users] LIE with a 20 A water shell
David van der Spoel
spoel at xray.bmc.uu.se
Thu Oct 6 08:52:04 CEST 2005
On Wed, 2005-10-05 at 17:03 -0500, tivi wrote:
> Dear Gromacs users,
> I want to calculate the free energy of binding between a ligand and its
> receptor. First I would like to try the linear interaction energy
> Throughout the literature, a 20 A radius water shell is used to solvate
> both the ligand and the complex (i.e., ligand-receptor).
> Any idea how to do this using gmx?
We haven't implemented a potential for restraining atoms within a
> Tivadar Orban
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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