[AMBER] 1D-RISM Convergence

From: ABDUL BASIT <abdul48_sit.jnu.ac.in>
Date: Tue, 4 Jan 2022 20:04:50 +0530

Dear AMBER community,

I am running a 1D-RISM calculation with 1M calcium chloride with changed
water density. The calculation could not converge with SPC/E and TIP3P
water models though I changed input parameters as mentioned in section
7.4.1 of the Amber 20 manual.

I want to know what else we can do to converge the calculation?


Abdul Basit
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
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Received on Tue Jan 04 2022 - 07:00:03 PST
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