[DFTB-Plus-User] Accelrys

[Benjamin Hourahine]

Hi,

long time, no email. How are you? I gave that seminar at Accelrys a couple of weeks ago,
and they mentioned you'd been unable to attend their meeting in Spain.

I'm at the MRS in Boston this week, hence some time to catch up on email a little. One
thing that came up when in Cambridge, is that materials studio is providing stress tensors 
even when dispersion is turned on, which isn't implemented (so they ignored the various stop tests
in the parser and initprogram). I've started coding up  the Ewald stress tensor based on
http://arxiv.org/abs/0704.0474 (the real space part for UFF is done now, but in a simpler way
using the virial theorem), however their expressions seem buggy (pi^2/3 instead of pi^3/2 as
we have for example).

Incidentally, Christoff mailed me about using Nose-Hoover thermostats a while ago (so that guy from
the Morokuma group's routine). Any idea how that played out?

Cheers

Ben