ioannis.nicolis at free.fr
Thu Jul 1 22:22:15 CEST 2004
Give a try to
trjconv -center -pbc com
Le jeudi, 1 jul 2004, à 18:20 Europe/Paris, Bruno Pagano a écrit :
> I am trying to get a continuous trajectory centered in the box with a
> shouldn't be that difficult....
> but whatever I try I do not manage.
> I have a whole starting structure, I can get first a whole trajectory,
> then I
> run nojump, then I would like to center that but all the atoms diffuse
> out of
> the box...
> how I can get then finally a trajectory without diffusion?
> If I then run trjconv -center to center the previously obtained
> (from whole and then nojump) visualising with vmd I have a no conection
> between the atoms anymore....
> Dr. Bruno Pagano
> Mathematical Biology Division
> National Institute for Medical Research
> The Ridgeway, Mill Hill
> NW7 1AA London
> tel (direct) 02088162396
> fax 0208 906 4477 /02088162460
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