[gmx-users] save protein+ water shell

[David]

On Wed, 2003-05-28 at 17:44, Giacomo Fiorin wrote:
> > > I want to save a protein and a water shell of 0.3 nm from my
> > > trajectory. Do someone has any idea how to do it?
> > > 
> > trjorder
> 
>     What about velocities and forces, please?  trjorder doesn't save
> them, and does not have any option to do that.
> 
>     At least velocities would be very nice...
sorry not implemented.

It wouldn't be too hard to add it. The output routine (write_trx)
supports it, you only need to change the reading of the file, and the
selecting of velcoties to print. If you want to program it yourself,
please send the changes back to the list.

> 
>     Thank you
>     Giacomo
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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