VMD-L Mailing List

From: Albert (mailmd2011_at_gmail.com)
Date: Mon Apr 22 2013 - 01:39:37 CDT

Hello:

  I am trying to run pbc command in a python script:

import sys
from atomsel import atomsel
from Molecule import Molecule
from VMD import evaltcl

evaltcl('pbc wrap -compound residue -center com -centersel protein -all')

with command:

vmd2 P-in.cms all.dtr -python -dispdev text -e my.py

but it always failed with messages:

Traceback (most recent call last):
   File "VMD", line 10, in <module>
   File "/soft/vmd-1.9.1.src/vmd-1.9.1/lib/vmd/scripts/python/VMD.py",
line 92, in evaltcl
     return VMDevaltcl(args)
ValueError: invalid command name "pbc"

thank you very much
Albert