[gmx-users] PME, LIE and charged systems

David spoel at xray.bmc.uu.se
Thu Mar 17 08:55:26 CET 2005

On Wed, 2005-03-16 at 21:29 +0000, John Simms wrote:
> Hi All,
> I have am simulating a charged GPCR in a bilayer. The whole system is netralised with counterions and have used PME. I would lile to use LIE on a series of systems with different ligands. Looking through the archives i see that a work-around is proposed for using PME. But i also see that this may not work for neutral systems inwhich individual subsystems are charged? Is this correct?
Actually this is correct in  principle but for a reasonably sized system
the charge correction is negligable.
> Many Thanks
> John 
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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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