On Tue, Feb 04, 2020, MYRIAN TORRES RICO wrote:
>
>parm smp-198-mdk0rig.top
>trajin smp-198mdk0rig_vcon3.mdcrd
>trajout smp-198mdk0rig_vcon3.rst
Just to build on what Gustaf has said: it's safest not to rely on file
extensions: tell cpptraj explicitly what format you want:
trajout filename format
See the table on p. 650 for options for the format. If you want an
ASCII restart format, use "restart"; if you want a NetCDF restart, use
"ncrestart". If you are unsure, use "restart": then you can just look
at the file with text editor to see what is in it.
Remember that a restart file on has one set of coordinates, whereas a
trajectory file typically has many sets of coordinates. So, if you want
a restart output, your trajin command would generally have to specify
which single frame in the trajectory you want to use.
...hope this helps....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 04 2020 - 06:00:02 PST
