[gmx-users] Rotation of single moleculae in vacuum

Erik Marklund erik.marklund at chem.ox.ac.uk
Sat Apr 2 13:08:33 CEST 2016

Dear Vitaly,

Isn’t this a case of a tumbling ice cube (https://en.wikipedia.org/wiki/Flying_ice_cube)? The solution is usually to change the comm-removal to include angular motions.

Kind regards,

On 31 Mar 2016, at 22:22, VITALY V. CHABAN <vvchaban at gmail.com<mailto:vvchaban at gmail.com>> wrote:

I simulate a single flexible molecule with no PBC starting from its
optimized configuration (L_BFGS) and immediately turning T-coupling on.
From the very beginning, the molecule starts to rotate around COM. Although
this motion may not matter for an isolated molecule, I'd be happy to
understand a physical origin of this behavior.
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