Drude Prepper error in genic

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Jun 13 2016 - 01:33:15 CDT

• Next message: Josh Vermaas: "Re: Topology Command in VMD"
• Previous message: Roshan Shrestha: "Permeation of liquid through Silicon Dioxide Crystal"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hello:
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
error?
Thanks for advice

francesco pietra

• Next message: Josh Vermaas: "Re: Topology Command in VMD"
• Previous message: Roshan Shrestha: "Permeation of liquid through Silicon Dioxide Crystal"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:22:15 CST