There are many scripts in Accelrys'
on-line BCL script library for use with Insight II. One of these
scripts is called counterion.bcl. This script will place counterions
suitable for use with several different force fields for charged residues
in RNA/DNA or PEPTIDES. The script uses a template recognition method
to determine a suitable initial placement. Additional recognition
templates can be added. Be sure to read the scripts header information
closely for any dependant scripts that will need to be downloaded with
it. The main script's name is counterion.bcl. The link is
http://www.accelrys.com/support/life/scripts/bcl_lib.html
Best wishes,
Ken
_______________________________________________
Kenneth Butenhof phone: 800 756-4674
Principal Scientist email:
kenb<>accelrys.com
Accelrys Inc.
web: www.accelrys.com
sa.cosco<>virgilio.it Sent by: "Computational Chemistry
List" <chemistry-request<>ccl.net>
07/24/2003 12:56 PM
To
chemistry<>ccl.net
cc
Subject
CCL:Adding counterions on
a protein
Dear All
Does anybody know if there is an efficient script to add counterions on
a protein in a random way?
Actually, I tried to perform it with InsightII and Sybyl scripts but they
have been constructed for nucleotides. Would it be possible to get scripts
properly modified for proteins working with InsightII or Sybyl programs?
Thanks in advance for your help.
Best regards
Sandro
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