[gmx-users] ions.itp => no BR- ion defined (FF_Gromos 96)

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 31 18:27:44 CET 2008

Chih-Ying Lin wrote:
> Hi
> In the ions.itp, there is no BR- ion defined  (FF_Gromos 96).
> But, it was defined in FF_OPLS.
> How did people solve the problem?
> Could I simply use all of  BR-atom (assign it a -1 charge) non-bonded
> parameters in FF_Gromos96 instead?

No.  Assigning parameters is far more complicated that picking and choosing and 
putting them in whatever force field you wish you use.  Proper parameterization 
is an extensive procedure.


> Thank you
> Lin
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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