[gmx-users] Re: parameters of Sodium Sulfate
vvchaban at gmail.com
Sat Jun 12 19:43:47 CEST 2010
It is better for you to search the literature on "simulation" &
"sulfonate". The general purpose FFs are not oriented towards the
inorganic ions. Anyway, you will need good charge distributions for
I am sure that the aqueous solutions of sulphates have been already
simulated by means of classical MD. Maybe, even in 1990x.
Dr. Vitaly Chaban
On Sat, Jun 12, 2010 at 8:35 PM, fang yuan <fangyuan3623 at gmail.com> wrote:
> What about sulfonate, does anyone has parameters for [(SO3)-]
> On Sat, Jun 12, 2010 at 9:17 AM, Vitaly Chaban <vvchaban at gmail.com> wrote:
>> Hmm... What's the problem? OPLS contains the parameters both for S and
>> O. If you want a better model of this anion, I'd suggest to look for
>> the respective articles.
>> Also, if I'm not mistaken [(SO4)2-] topology was present somewhere in
>> the original gromacs distribution.
>> Dr. Vitaly Chaban
>> On Sat, Jun 12, 2010 at 4:03 PM, shiva birgani <sh.birgani at gmail.com>
>> > Hi
>> > I am trying to simulate Lysozyme in solution of water and Sodium Sulfate
>> > (Na2SO4). But I don’t know how I can look for the parameters of
>> > [(SO4)2-] in
>> > OPLS -Force field. Could you please help me in this regards?
>> > regards
>> > Shiva Birgani
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