This is a script to convert molecular trajectories data from the ADIOS2 BP4 format to the crd format used by the VMD visualization program.
usage: bp2crd name_of_bp_file name_of_crd_file
The VMD program requires two files to make visualization: a pdb (a structure information file) file and a file with trajectories.
The structure file can be obtained using the NWCHEM version 700 using the following input file
echo start .trypsin
analysis system trypsin_md reference trypsin_md.rst file trypsin_md.trj write 1 solute trypsin_md.pdb frames 1 10 1 copy solute trypsin_md.crd end
task analysis