[gmx-users] Re: NaCl
vvchaban at gmail.com
Tue Aug 17 10:31:46 CEST 2010
Dear Nisha P.:
The bond parameters can be easily derived from any ab initio
calculation you like, although this will not remove the issue that
such system is fantastic. By the way, what charges do you suppose to
put on the counterions of your crazy molecule?
What is your reseach task in fact?
Dr. Vitaly Chaban
P.S. The Moore's Law will not continue to hold. :-)
> I want to simulate a simple NaCl ion in water. I know the method
> using genion which adds individual Na+ and Cl- ion, but I wish to
> simulate Na-Cl connected rather than free ions floating in water. When
> I ran the grompp command I got the error:
> No default Bond types
> So I am thinking, I need to add b0 and Kb values for NaCl? Is that correct?
> I would really appreciate some help!
> -Nisha P
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