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

Chih-Ying Lin chihying2008 at gmail.com
Fri Nov 7 08:48:25 CET 2008

BR- ion is defined in FF_OPLS.
Could I mix two force fields, FF_Gromos 96 and FF_OPLS, in my system?

; full atom descriptions are available in ffoplsaa.atp
; name  bond_type    mass    charge   ptype          sigma      epsilon
opls_402   Br- 35   79.90400    -1.000       A    4.62376e-01  3.76560e-01

Does it make sense?

Thank you

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?

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