[gmx-users] ions.itp => no BR- ion defined (FF_Gromos 96)
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?
Chih-Ying Lin wrote:
> 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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