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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Mon Jul 25 17:26:13 CEST 2016


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
http://www.chem.rochester.edu/groups/huo/people/
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