Hi,
Everyone.
I have a lot of trajectories and short for the hard disk space. So I managed to reduce the trajectory file size.
Using the NETCDF format is the first choice.
Further more, for that my simulation is just a water environment, I can strip the waters to reduce the trajectories file size.
However, I am not sure I would analysis the interaction between the water and some residues (like residue his, asp) in the future. So I used the a script to strip the water which the distance long than the protein residues (4A). The script is show as here:
trajin convet1.nc
autoimage
reference init.pdb
strip "(:1-267>:4)&(:WAT)" outprefix sp1
trajout sp1.nc
The scripts no working. It remove all the waters and do not maintain the water in the protein. I change the distance 4 from 1 to 10, no working too (:1-267 is my protein).
Anyone have a good idea? Thanks...
Chen.
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Received on Wed Mar 09 2016 - 07:30:02 PST
