[DFTB-Plus-User] About point charges

Markus Kaukonen markus.kaukonen at iki.fi
Sun Sep 4 08:10:13 CEST 2016

Dear all,
All questions about external point charges
1) Does the total energy include the coulomb energy between the dftb-system
and point charges.
2) Are the point charges periodic if the dftb-system is periodic
3) Is it possible to get the forces caused by the dftb-system on the point
Terveisin Markus
Den 25 jul 2016 18:27 skrev "Sharma SRK Chaitanya Yamijala" <
sharmajncasr at gmail.com>:

> Dear DFTB members,
> I ran an NVT MD simulation (with Nose-Hover thermostat) of a fullerene and
> oligothiophene monomer with a 0.1 fs time step and for a total simulation
> time of 30 ps (attached file is for 3 ps). I observed that the molecules
> are moving apart from each other after 2 ps or so. Similar simulation with
> CP2K didn't show this behavior. Could you please suggest any changes in my
> input file to avoid this behavior?
> Thanking you,
> Sincerely,
> Sharma.
> --------------------------------------------------------------------
> Sharma
> http://www.chem.rochester.edu/groups/huo/people/
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