Dear Amber Community,
I’m trying to generate a prmtop from psf/pdb for a heme containing system, and the chamber utility of ParmEd is giving me the below warnings:
UserWarning: WARNING: Ignoring "DELETE ACCE NE2" because entity type ACCE not used.
UserWarning: WARNING: Ignoring "DELETE ANGLE 1NA 1FE 1NC 1NB 1FE 1ND" because entity type ANGLE not used.
UserWarning: WARNING: Ignoring "DELETE ANGLE 2NA 2FE 2NC 2NB 2FE 2ND" because entity type ANGLE not used.
Is the following interpretation right: The residue definitions says to delete these angles, and Chamber is ignoring these statements precisely because the angles aren’t used.
Can these warning safely be ignored?
Also, what validation step(s) should I take to make sure the generated prmtop is good?
Best,
Matthew
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Received on Mon Sep 13 2021 - 04:30:02 PDT
