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