Add 'splitcoords' command and 'for VAR in <list>' for loop #636
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This PR adds a new command and new for loop type (and tests for both).
New splitcoords command
Will split the trajectory
<crd set>
by molecule and output to a new COORDS set. I added this since I've been doing a lot of work with the REPLICA functionality in CHARMM lately and it's useful to be able to split the replicated system back into molecules. Very basic right now but gets the job done.New for loop type
Here
<list>
is a comma-separated list of strings or file names; file names can include wild card characters (* or ?). So for example, you could do something like:Here is a script that I've used combining both of these new features to split multiple CHARMM REPLICA PDBs up and calculate dihedral angles: