[gmx-users] dispersion correction and heterogeneous systems

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 31 08:33:45 CET 2007

David Mobley wrote:

> I think it probably depends on what you're trying to do. It's probably
> worth noting that DispCorr actually affects pressures as well, so you
> might need it to get densities right.
Just want to stress this point, if you have a LJ cut-off of around 1 nm, 
density will increase by roughly 2% if you turn on dispcorr. You could 
probably define an inhomogeneous dispcorr for membranes, as a matter of 
fact we have done something like that in the past for liquid on a quartz 

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://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list