Hi,
What version of cpptraj are you using?
-Dan
On Fri, Feb 26, 2021 at 4:41 PM Wesley Michael Botello-Smith
<wmsmith.uci.edu> wrote:
>
> 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 - 18:00:01 PST
