output results to phenix

From: Ming Sun (msun_at_beamtx.com)
Date: Mon Feb 01 2021 - 11:26:59 CST

Dear All

I'm trying to output the MDFF results to Phenix, for finer tuning. However, I kept having format issues. Any insight would be appreciated. Thank you!

Here are what I did,

output single frame from dcd
convert HSE/HSD to HIS
convert CD ILE to CD1 ILE
convert O1P to OP1, O2P to OP2
(it has nucleic acids) convert THY to DT ...
write out PDB without "H"

(did I miss any pdb alias? thanks!)



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