Dear Prof. Case,
Many thanks for your as usual comprehensive expert help.
Following your advise I have deleted ntr parameter in the input eq.in file
and the problem is resolved.
Michael
*****************************
Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
Israel
email: shokhen.mail.biu.ac.il<https://webmail.biu.ac.il/owa/redir.aspx?C=a160ef9b9a6b4d06992402715d3ee465&URL=mailto%3ashokhen%40mail.biu.ac.il>
________________________________
From: David A Case <david.case.rutgers.edu>
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
restraints.
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
needed.)
...good luck....dac
>
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Received on Fri Oct 26 2018 - 06:00:06 PDT
