Re: [AMBER] error in distance restraint input file

From: Michael Shokhen <>
Date: Fri, 26 Oct 2018 12:34:53 +0000

Dear Prof. Case,

Many thanks for your as usual comprehensive expert help.

Following your advise I have deleted ntr parameter in the input file

and the problem is resolved.


Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
From: David A Case <>
Sent: Friday, October 26, 2018 3:12:09 PM
To: AMBER Mailing List
Subject: Re: [AMBER] error in distance restraint input file

On Fri, Oct 26, 2018, Michael Shokhen wrote:
> AMBER16 that I have on my server reports error message
> for the file rst.dist that I have generated

The error is not related to your rst file, but rather to the fact that
your set ntr=1, but did not include any GROUP cards to specify which
atoms are to be restrained. Hence the program is trying to read your
&rst namelists as though they were GROUP cards for coordinate

Either add appropriate GROUP cards, set ntr to 0, or use the restraintmask
and restraint_wt variables (in which case the GROUP cards are not

...good luck....dac


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