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

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Tue Jun 11 20:08:16 CEST 2002

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?


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

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