Hi Lizelle,
We have submitted a manuscript about the empirical method and if all things going well, it will show up online in several months.
In general, the accuracy of the empirical method is less than but similar to the Seminario method. The empirical method can be used for some systems which are hard to deal with when using the Seminiario method.
Kind regards,
Pengfei
> On Jul 24, 2017, at 7:32 AM, Lizelle Lubbe <LBBLIZ002.myuct.ac.za> wrote:
>
> Hi,
>
> I am working with a zinc metalloprotease and have used the bonded model in MCPB.py with the empirical method for force constant calculation. Chgmod B was used for the charges. In the amber tutorial it just mentions that the empirical method was developed by the Merz group and is only available for Zn. Could anyone provide me with some more information regarding the method and how it compares to the seminario approach in terms of accuracy.
>
> Kind regards
>
> Lizelle Lubbe
>
> PhD Chemical Biology candidate
> University of Cape Town
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Received on Thu Jul 27 2017 - 12:30:02 PDT
