Re: [AMBER] Too many iterations in routine! in RMSD calculation

From: kungking Hanpaibool <>
Date: Mon, 1 May 2017 15:50:42 +0000

Hi Dan,

 The attached file is the cpptraj.out which was generated.

Thank you for your help.

Best wishes,


From: Daniel Roe <>
Sent: Tuesday, May 2, 2017 12:29 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Too many iterations in routine! in RMSD calculation


On Sat, Apr 29, 2017 at 5:16 AM, kungking Hanpaibool
<> wrote:
> When I saw the .log I found
> ----- (1-200, 1) -----
> Too many iterations in routine!
> Convergence failed.

In my experience this either happens when not enough atoms are
selected (so diagonalization of the covariance matrix fails) or you
have corrupted coordinates. It would help to see the complete cpptraj
log - can you send it to me off-list. Thanks,


Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Mon May 01 2017 - 09:00:02 PDT
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