[AMBER] 1D-RISM with 4-Point water models

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From: Grunewald, Lukas <Lukas.Grunewald.uibk.ac.at>
Date: Tue, 22 Mar 2022 10:32:44 +0000

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 - 04:00:03 PDT