[gmx-users] save protein+ water shell
spoel at xray.bmc.uu.se
Wed May 28 21:19:01 CEST 2003
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
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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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