[gmx-users] Fe(2+) nonbonded parameters
s.neumann08 at gmail.com
Thu Nov 15 18:47:27 CET 2012
So what would you do to get those parameters asap?
On Thu, Nov 15, 2012 at 5:19 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
>> ; These ion atomtypes are NOT part of OPLS, but since they are
>> ; needed for some proteins or tutorial Argon simulations we have added
>> Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01
>> Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01
>> Zn2+ Zn2+ 30 65.37000 2.000 A 1.95200e-01
>> Ar Ar 18 39.94800 0.000 A 3.41000e-01
>> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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