Drude Prepper error in genic

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

francesco pietra

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