[gmx-users] Fe(2+) nonbonded parameters

Steven Neumann s.neumann08 at gmail.com
Thu Nov 15 18:18:25 CET 2012

Dear Gmx Users,

Maybe someone before was simulating Fe(2+) in water and protein system
using Charmm27 ff. I am looking for nonbonded parametrs. I found in

; These ion atomtypes are NOT part of OPLS, but since they are
; needed for some proteins or tutorial Argon simulations we have added them.
 Cu2+       Cu2+   29	63.54600     2.000       A    2.08470e-01  4.76976e+00
 Fe2+       Fe2+   26	55.84700     2.000       A    2.59400e-01  5.43920e-02
 Zn2+       Zn2+   30	65.37000     2.000       A    1.95200e-01  9.78219e-01
 Ar         Ar     18	39.94800     0.000       A    3.41000e-01  2.74580e-02

But not sure whether I can use them?


More information about the gromacs.org_gmx-users mailing list