Hello all,
What is the most straight forward way to get the coordinates of a selected
subset of atoms. Is this most easily performed post dynamics or is there a
way to dump the coordinates during the simulation? I need to follow 6-10
atoms.
Here is another related question. I see that in ptraj I can do the distance
and angle between selected atoms. I assume that the atoms in the "mask"
don't have to be consecutive (i.e. they can be in vastly different parts of
the molecule).
Thanks for your time,
Troy
Received on Wed Apr 04 2001 - 16:23:16 PDT
