[gmx-users] Rotation of single moleculae in vacuum

VITALY V. CHABAN vvchaban at gmail.com
Thu Mar 31 23:23:17 CEST 2016

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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