Dear all,
with ccp4 update 7.1.016 pyrogen was updated from pyrogen-0.0-pre
revision 10365 to pyrogen-0.0-pre revision 10625. I saw that the --MMFF
(usage of Merck forcefield) option is now missing.
I get restraints from the latest version of pyrogen, which do not work
in refmac. I added a screenshot of an refmac output opened in coot
below. Restraints were generated from smiles. I had also some trouble
with some aromates in the previous version but not crumpled molecules
like now.
Please note, I have no access here to Mogul, so I am running pyrogen
without Mogul. Might be that everything is fine if pyrogen is running
with Mogul.
Has anybody else observed something similar? Any insights?
Thanks and best regards,
Guenter
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