[AMBER] cpptraj CMAP flag issue with charmm-gui parm7 files

From: Wesley Michael Botello-Smith <wmsmith.uci.edu>
Date: Fri, 26 Feb 2021 13:40:53 -0800

Hi all,
I just noticed that cpptraj is having problems loading newer parm7 files
generated. In the past, charmm-gui would create files that had
'CHARMM_CMAP_COUNT' (or other flags). It now seems to be adding them as
'CMAP_COUNT' instead.
I recently noticed that cpptraj will open the old files (which have
'CHARMM_CMAP_COUNT' etc.) just fine but the newer files that have
'CMAP_COUNT' instead (no CHARMM_ prefix) it will give warning messages like:

Warning: Amber topology flag 'CMAP_COUNT' is unrecognized and will be
> skipped.

Interestingly, parmed opens both just fine.
Is there any way to fix this in cpptraj or should I just go in and add the
'CHARMM_' to the CMAP flags by hand?

I noticed an earlier discussion thread on this and think this may be the
culprit there as well.
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Received on Fri Feb 26 2021 - 14:00:02 PST
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