Good morning,
I have run dynamics on a certain protein PDB file with a given set of
parameters. However, when I set up the parameters/PDB, I made a mistake:
I mis-labeled two atoms in non-standard residues (I gave one the label
C1 which should have been C3, vice versa). The dynamics are fine;
however, my analysis software relies on correctly identifying C1 and C3
in these non-standard residues.
Is there a way to modify the atom labels after a trajectory has been run
in the .mdcrd file? Currently, my solution is to generate a bunch of
PDBs from the trajectory, edit them to switch the labels back, but this
seems most inefficient.
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
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Received on Fri Feb 19 2016 - 07:00:03 PST
