[gmx-users] Estimation of the rotations during CG simulations

Gleb Novikov blue.bossa87 at yahoo.com
Tue Aug 1 11:23:20 CEST 2017

Dear Gromacs Users!
I am dealing with investigation of membrane receptors oligomerization in the MARTINI model. The case study CG model consist of big membrane with 18 embedded GPCRs.  I wonder to estimate rotation of each receptor monomer along its principal axis during simulation. Does the g_rotacf (estimation of the rotation diffusion) - the only way to do it or there are more trivial methods e.g to calculate the moment of inetria? If so, I will be grateful for some example how this tool can be adapted for CG models.
Thanks so much!

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