Use with trajectory files

LINTools was specifically designed with the ability to analyse trajectory data of protein-ligand interactions, giving time resolved information about the interactions and better insight into dynamic processes.

The usage with trajectory file or files is very similar to the usage with a single coordinate file. Without any extra options taken into account, the analysis can be done with

lintools -t coordinate_file -x traj_file  -o my_output

It is possible to submit and analyse multiple trajectories, provided they are all compatible with the same topology file.

lintools -t coordinate_file -x traj_file1 traj_file2 traj_file3  -o my_output

At the moment there is no limit on how many trajectory files can be submitted for analysis. Once the script is loaded you will be asked to choose the ligand and diagram type. A detailed description of this process can be found here.