[gmx-users] PME question
baaden at smplinux.de
Wed Jun 19 10:10:08 CEST 2002
Hi Erik (and all others on this thread),
lindahl at stanford.edu said:
>> Well, imagine you have a charge -1 in the center of the box, and +1
>> next to one of the box sides. This will give you a net dipole in the
>> system. Now, if the +1 charge moves across the box boundary and
>> reappears on the other side the dipole will suddenly have the opposite
>> direction after a discrete instantaneous jump.
I think that's a very interesting point, although I guess that as the dipole
depends on the distance between the charges, the effect should be quite small
if the box is 'reasonably sized' (maybe >3 nm ?).
Is there any more systematic analysis of that kind of problem/artefact ?
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
More information about the gromacs.org_gmx-users