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,
Erik
On 31 Mar 2016, at 22:22, VITALY V. CHABAN
mailto:vvcha...@gmail.com>> wrote:
I simulate a
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
