Dear Amber users/developers,
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I have to analyze a gromacs trajectory that contains the coordinate and
velocity in one file, npt2.trr using AmberTools17. For storage purposes, I
want to split this file into the appropriate mdcrd.nc and mdvel.nc. In the
manual, it says that it's possible to write the velocity only to the Amber
NetCDF file if I append the word velocity at the end of a trajout command. I
put the following commands into a script:
Â
trajin npt2.trr
trajout mdcrd.nc novelocity
trajout mdvel.nc velocity
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But I ran the script, I get "Warning: The 'velocity' keyword is no longer
necessary and has been deprecated." for the "trajout mdvel.nc velocity" (3rd
line) command, and two files, mdcrd.nc (5GB) and mdvel.nc (10GB). It seems
that the mdvel.nc contains both the coordinate and the velocity. Is there a
way to only save the velocity in the mdvel.nc file?
Â
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--Â
Mohd Farid Ismail
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Received on Wed Apr 04 2018 - 03:30:02 PDT
