Re: [AMBER] ERROR:nfft1 must be in the range of 6 to 512!

From: David A Case <>
Date: Thu, 25 Jun 2020 08:09:24 -0400

On Thu, Jun 25, 2020, Rinsha Chk wrote:

>I am doing Umbrella Sampling on a protein-ligand system, but it showing the
>following error for the production run of the system, ERROR: nfft1 must be
>in the range of 6 to 512!

Look in the "Ewald parameters" section of the mdout file. What is the
box size and the value of nfft1, and the Ewald coefficient? It's
possible that your system is too big for the default parameters, or that
something has gone wrong in computing the grid spacing. Without more
information, it is hard to say much.


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Received on Thu Jun 25 2020 - 05:30:03 PDT
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