[gmx-users] Re: parameters of Sodium Sulfate

[Vitaly Chaban]

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
these ions.

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.
>>
>> Best.
>>
>> Dr. Vitaly Chaban
>>
>>
>>
>> On Sat, Jun 12, 2010 at 4:03 PM, shiva birgani <sh.birgani at gmail.com>
>> wrote:
>> > 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
>> >