On 11/15/12 12:18 PM, Steven Neumann wrote:
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
OPLSAA:
; 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?
These are undocumented parameters that are being removed for the next release.
Don't use them unless you can find where they came from and you trust that source.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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