On Wed, 17 Jan 2007, Nichols A. Romero wrote:
NR> I am studying liquid nitromethane in a VERY small unit cell. There are only
NR> 8 nitromethane molecules.
NR> Already a problematic systems because the predominat interaction is vdW. It
NR> is also at a very low density.
NR> I run an NVT simulation
Thanks to Paul Tangney for a very comprehensive and useful explanation. I
believe that you are absolute right wrt
to the issues to the electrostatic issues that arise in DFT vs. classical MD
calculations.
I would like to expand upon the issue that I am running into in the hopes
that somebody on th
Hi Nichols,
Dipole corrections to what quantity ?
There is now a large literature on macroscopic polarization
in the context of DFT (Resta, Vanderbilt and others) but if
I understand your problem correctly, it is not necessary for
you to delve into this.
Slabs with net dipole moments under perio
Hi,
This is a question regarding the NVT MD simulation of a polar liquid, i.e. a
molecular fluid with a dipole moment (e.g. water, nitromethane, etc.)
When dealing with a polar slab, there are dipole corrections to consider.
This comes from a net dipole moment. Is there a similar issue with the N
