[gmx-users] output unimaged trajectory?

[David van der Spoel]

On Tue, 2004-07-13 at 17:25, david.evans at ulsop.ac.uk wrote:
> Dear all,
> 
> Is it possible to get mdrun to output a trajectory where coordinates
> are not wrapped into the periodic box?
> I'm thinking of the default Amber behaviour (with IWRAP=0), if that
> helps anyone understand what I mean. I'm looking for maximum
> compatibility with Amber, and am also having problems getting trjconv
> to produce properly imaged trajectories.
> 
trjconv -pbc nojump

> Thank you
> 
> Dave Evans
> London School of Pharmacy
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-- 
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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