From: Longzhu Shen (lzshen_at_emails.bjut.edu.cn)
Date: Wed Feb 15 2006 - 16:49:19 CST
Dear all,
I am trying to mutate the second residue (Val)of a peptide to Glu(E) with
NAME. The script is shown bellow:
===================================
package require psfgen
topology top_all27_prot_lipid.inp
segment A { pdb fp.pdb
mutate resid 2 GLU
}
coordpdb fp.pdb A
writepsf mutated.psf
guesscoord
writepdb mutated.pdb
exit
=====================================
It returned some errors:
=========================================
MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over.
ERROR: failed while building segment
reading coordinates from pdb file fpwt.pdb for segment A
Warning: failed to set coordinate for atom N ALA:1 A
Warning: failed to set coordinate for atom CA ALA:1 A
Warning: failed to set coordinate for atom C ALA:1 A
.
.
.
Info: writing psf file fpV2E.psf
ERROR: failed on writing structure to psf file
ERROR: failed on guessing coordinates
Info: writing pdb file fpV2E.pdb
ERROR: failed on writing coordinates to pdb file
============================================
Could anyone give me some help to tackle this problem? Many thanks.
with regards,
Longzhu
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