[gmx-users] about comm_mode

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Wed Jun 19 17:19:13 CEST 2002

Hi List!

	I still have some doubts about comm_mode options and how it works.
	We are running a micelle (DPC) in a box, so comm_mode = Linear.
When using this, it seems gmx will remove center mass translation to the
whole system (micelle+water), unless I set, f.ex., comm_grps = DPC. Thus,
not defining a specific group would explain why we see our micelle
traveling around the box (some DPC crossing the box), right?  And so,
defining comm_grps = DPC should give us the micelle in the middle of the
box, shouldn't it?
	Anyway, since we have already done a long simulation with
comm_grps taking the whole system and thus with our micelle sometimes
crossing the box, we tried to use trjconv to center the micelle in the box
but no options worked.  We tried '-pbc none' (to remove periodicity), but
nothing happened.
	Is gmx writing the atoms coordinates translated to the box in the
xtc file during the simulation?

	Could someone give a light to us about it?  Many thanks in


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

More information about the gromacs.org_gmx-users mailing list