hi everyone,
I've been trying to help a user on the main email list with lack of parmed
support for 12_6_4 ions in OPC/OPC3. I found support in the AmberTools
included with the Amber22 release file, and again in the Amber 24 RC1, but
it's missing in the AmberTools23 downloadable from the ambermd.org site.
It's also not in Jason's parmed github site, though I'm not sure if that's
current.
The relevant code is in actions.py, and the obvious bit is this way in
Amber 22/24:
_supported_wms = ('TIP3P', 'TIP4PEW', 'SPCE', 'OPC3', 'OPC', 'FB3',
'FB4')
but this in AmberTools 23:
_supported_wms = ('TIP3P', 'TIP4PEW', 'SPCE')
unfortunately I'm at the limit of what I have time to track down now so was
hoping that someone else here knew when the OPC support got implemented and
why it might not be in the AmberTools 23. I guess this will get fixed when
we release Amber24, but for now I'm not sure what to tell them to do.
carlos
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Received on Thu Mar 28 2024 - 11:00:02 PDT
