About "mutate" command in psfgen package.

From: Boyang Wang (pkuwangboyang_at_yahoo.com.cn)
Date: Thu Feb 02 2006 - 17:24:42 CST

Hi all.
  I am trying to use "mutate" command in the psfgen package.
  If I have a peptide AAA, and I want to mutate the third residue (resid 3) "A" to glycine, it shows that "mutate 3 GLY" is not the right command to use in the *.pgn file.
  The tutorial shows that
  " mutate <resid> <resname> "
  ----- <resid>: Unique name for residue, 1C5 characters, usually numeric.
  So what is wrong then?
  The pdb file is a peptide AAA, the pgn file is as follows:
  package require psfgen
topology top_all22_prot.inp
  mutate resid 4 GLN
  segment U {pdb aaa.pdb}
coordpdb aaa.pdb U
writepdb aag.pdb
writepsf aag.psf
Thanks for all your time.

Boyang Wang,
Email - bwang9_at_uic.edu
Major - Phys. Chem.
dept Chemistry,
Univ Illinois, Chicago,
60607 IL US.

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