[gmx-users] pbc

[David]

On Thu, 2004-07-01 at 18:38, Bruno Pagano wrote:
> Hi,
> I am trying to get a continuous trajectory centered in the box with a whole
> molecule...
> shouldn't be that difficult....
> but whatever I try I do not manage.
How about trjconv -fit ?
> 
> 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...
No jump means remove the pbc IIRC.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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