[gmx-users] comm-mode = Angular don't work

[Alan Wilter Sousa da Silva]

Hi List,

	I'm using GMX 3.1.3.

	I set in my mdp file the option:
comm-mode = Angular

(new and different from nstcomm option of GMX 3.0.x, right?)

when running grompp I get:
[...]
WARNING 1 [file myfile.mdp, line unknown]:
  Removing the rotation around the center of mass in a periodic system
(this is not a problem when you have only one molecule).
calling /lib/cpp...
[...]

and mdrun gives errors,

When I change from Angular to Linear it works ok.

My system is in a box of water so I believe that comom-mode = Linear is
equivalent to the old option nstcomm = 1 (positive number, while negative
is only for vacuum simulations, not my case).

Are these observations corrects?

Cheers,

-----------------------
Alan Wilter S. da Silva
-----------------------
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil