Hi Lukas,
I've tried four-point models before but didn't see much benefit. You may have more success.
You do need LJ parameters for the dummy atom and I used the same procedure as for hydrogen atoms in Eqs 21 and 22 of
Luchko T, Gusarov S, Roe DR, Simmerling C, Case DA, Tuszynski J, Kovalenko A (2010) Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber. Journal of Chemical Theory and Computation, 6(3):607–624. https://doi.org/10.1021/ct900460m
Here, oxygen is the enclosing atom and the dummy atom takes the place of hydrogen. You will have to construct your own MDL file.
Hope this helps,
TL
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------- Original Message -------
On Tuesday, March 22nd, 2022 at 3:32 AM, Grunewald, Lukas <Lukas.Grunewald.uibk.ac.at> wrote:
> Dear Amber Community,
>
> I am currently trying to do 1D-RISM and 3D-RISM calculations with 4-Point water models, but I am struggling with defining the right LJ-parameters for the dummy atom for the 1D-RISM calculation.
>
> Has anyone of you done 1D-RISM calculations with 4-Point water models before? Did you use LJ-parameters for the 4-Point water model TIP4P on the dummy atom? If so, how did you calculate them? I did not find an input file for a 4-Point water model in the AmberTools and wanted to ask if someone could share his mdl-input file.
>
> Thanks for your help,
>
> Lukas
>
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Received on Tue Mar 22 2022 - 11:00:03 PDT
