A complement, when the UFF parameters of Au+++ converted to the AMBER format it is:
Rmin/2=1.6465 (Angstrom), epsilon=0.039 (kcal/mol)
> On Sep 8, 2018, at 3:18 PM, Pengfei Li <ambermailpengfei.gmail.com> wrote:
>
> Hi Aashish,
>
> Just a thought, which is not an accurate way to solve the problem.
>
> In the UFF paper: https://pubs.acs.org/doi/10.1021/ja00051a040 <https://pubs.acs.org/doi/10.1021/ja00051a040>, there are VDW parameters about Au+++ ion, which is the "Au4+3” atom type. These parameters may not be suitable to use for the atomic ions in solutions.
>
> You can check these two webpages: http://ambermd.org/tutorials/advanced/tutorial20/nonbonded_model.htm <http://ambermd.org/tutorials/advanced/tutorial20/nonbonded_model.htm> and http://ambermd.org/tutorials/advanced/tutorial20/12_6.htm <http://ambermd.org/tutorials/advanced/tutorial20/12_6.htm> about how to model ions with the 12-6 model.
>
> Pengfei
>
>> On Jul 17, 2018, at 7:18 AM, Aashish Bhatt <aashish.ph16221.inst.ac.in <mailto:aashish.ph16221.inst.ac.in>> wrote:
>>
>> Dear amber members
>>
>> I have a peptide system and I want to solvate the peptide with water and
>> Au+++ ion.
>> I have looked at the AMBER ion library but Au parameter is not available.
>>
>>
>> Can you suggest or guide me for preparation of Au ion parameter?
>>
>> Regards
>> Aashish Bhatt
>> INST-Mohali
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Received on Sat Sep 08 2018 - 13:00:03 PDT
