[AMBER] rism1d convergence query

From: Rakesh Srivastava <allahabad.21.gmail.com>
Date: Wed, 27 Jun 2018 11:44:17 +0530

Hello all,

I want to perform rism1d calculation for a very asymmetrical ionic system.
I have prepared mdl parameters files for two asymmetric ions but the
numerical procedure for rism1d does not converge rather the resid parameter
in out file shows oscillatory behavior (I am using KH closure and
dielectric constant 78.5 but only two species in the system, no explicit

My question is, whether there is a way to provide an initial guess for
numerical solver from some previously converged less asymmetric system so
that the chances of convergence could be increased?

Any help will really mean a lot.


Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
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Received on Tue Jun 26 2018 - 23:30:02 PDT
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