Re: [AMBER] Error during 1D-RISM run

From: David A Case <>
Date: Sun, 5 Dec 2021 09:12:16 -0500

On Sat, Dec 04, 2021, Alexis Azucena wrote:
>I just ran a 1D-RISM analysis with ethylene glycol and I got this kind
>of error:
>ERROR> RXRISM: reached steps limit Maxstep= 10000

Tyler is the expert here, but I'll give things a try.

Please read section 7.3.1 ("solution convergence") in the Reference Manual, which
offers suggestions for trying to get convergence in difficult situations

You have 10 sites, which may make convergence difficult to impossible. As
the Manual suggests, try a united atom model -- just remove hydrogens bonded
to carbon, not to oxygen. This should reduce your model to 5 sites, and may

....good luck....dac

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Received on Sun Dec 05 2021 - 06:30:02 PST
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