PROFASI  Version 1.5
AtomDistance

Options

between between category chain_id atom_index1 atom_index2
The "between" option must be followed by 4 fields. The last two values give atom indices. The chain_id field tells which chain the atoms are in, if the indices refer to atom indices in a particular chain. The category field can have 3 possible values: backbone/chain/population. This sets the indices to refer to indices within a category of atoms.

examples

new_obs AtomDistance adist backbone 0 0 32
This creates a new task to measure the distance between the first and 33rd atoms along the backbone of chain 0, and calls the measurement "adist" in log files and the averages file.

new_obs AtomDistance adistB chain 0 12 65
This creates a distance measurement between the 13th and 66th atoms of chain 0, whatever those atoms might be, and calls the measurement "adistB".

new_obs AtomDistance adistC population 0 23 256
This creates a distance measurement between the 24th and 256th atom in the population, irrespective of which chain they are on. The chain_id field is, in this case, meaningless.

See Also
prf::AtomDistance

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2