VMD-L Mailing List

From: Thomas C. Bishop (bishop_at_tulane.edu)
Date: Thu May 19 2005 - 10:09:26 CDT

Greetings VMD,

Please add this to your script library.

Here's a script I wrote that addes Na+ and Cl- to a system that already has
water. I said in JBSD v22n6 2005 that I'll make it freely available so here
it is.

It does not neutralize the system but merely replaces random waters with Na+
and Cl- so that the effective excess ion concentration is 150mM NaCl.

(if you have a charged system such as DNA you'll still need to add
neutralizing ions. there's already a tool from ks.uiuc.edu that does this)

Happy VMDing.
TOm 

-- 
http://dna.cbr.tulane.edu
Center for Bioenvironmental Research
Tulane and Xavier Universities
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New Orleans, LA 70112
Phone: 504-988-6203   Fax: 504-988-6428 
bishop_at_tulane.edu
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