From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Jun 13 2016 - 01:33:15 CDT
For a protein containing a new residue (psf/pdb charmm36 namd-equilibrated
TIP3_box), Drude Prepper fatal error:
CHARMM> ! default generate if not protein or water
CHARMM> generate @segname first none last none setup warn drude
dmass 0.4 ! show
Parameter: SEGNAME -> "FED"
Drude polarizability will be setup for SEGID: FED mass of Drudes
particles = 0.4000
***** ERROR in GENIC ***** Residue 'IRO ' was not found.
Is that what is expected for a new residue or is there a way to fix this
Thanks for advice
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