[gmx-users] LIE with a 20 A water shell

[David van der Spoel]

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 
> method.
> 
> 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
sphere.


> Regards,
> Tivadar Orban
> 
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-- 
David.
________________________________________________________________________
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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