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cbc-univie / transformato

Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22 stars 6 forks source link

updating CharmmPsfFile class to a custom designe one #106

Closed JohannesKarwou closed 1 year ago

JohannesKarwou commented 1 year ago

Unfortunately, parmed has still not released a new version which causes transformato to crash when using lonepairs with the version provided in conda-forge. To avoid this I recreated the class with the bugfix described here: https://github.com/ParmEd/ParmEd/pull/1266 within transformato and called it CustomCharmmPsfFile which is now used instead of the original one (CharmmPsfFile)