[DFTB-Plus-User] Molecules being separated during MD

Ben Hourahine benjamin.hourahine at strath.ac.uk
Mon Aug 1 23:01:47 CEST 2016

Hello Sharma,

the initial geometry in input.xyz does not seem to have been optimised
for the DFTB3 model. So one possibility is that it is the energy stored
in the structure coming out during the MD run. I'll start it off from a
relaxed geometry and see what happens.



On 25/07/16 16:26, Sharma SRK Chaitanya Yamijala wrote:
> 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.
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> Sharma
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